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

• ChemBase ID: 512296
• Molecular Formular: C23H21N5OS
• Molecular Mass: 415.51074
• Monoisotopic Mass: 415.14668132
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1sccc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)NCc1cccs1
• InChI: InChI=1S/C23H21N5OS/c1-15-20(22(29)24-13-18-9-5-11-30-18)14-26-28(15)23-25-12-17-8-4-7-16-6-2-3-10-19(16)21(17)27-23/h2-3,5-6,9-12,14H,4,7-8,13H2,1H3,(H,24,29)
• InChIKey: DEOSKXAVGKJQBM-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-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-(2-thienylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.766324
• LogD (pH = 7.4): 4.766333
• Log P: 4.7663336
• Molar Refractivity: 119.3027 cm^3
• Polarizability: 45.227905 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.46
• LOG S: -7.18
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4