1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 653042
• Molecular Formular: C22H25N5OS
• Molecular Mass: 407.5318
• Monoisotopic Mass: 407.17798145
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCCCSC)C
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C22H25N5OS/c1-15-19(21(28)23-11-6-12-29-2)14-25-27(15)22-24-13-17-9-5-8-16-7-3-4-10-18(16)20(17)26-22/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,23,28)
• InChIKey: IHLFXTHWERMVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.137206
• LogD (pH = 7.4): 4.1372147
• Log P: 4.137215
• Molar Refractivity: 119.6375 cm^3
• Polarizability: 45.574512 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -7.03
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5