6-methoxy-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-2-carboxamide

• ChemBase ID: 845968
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5O2/c1-23-17-10-16(26-2)5-4-13(17)8-18(23)19(25)21-11-14-9-15-12-20-6-3-7-24(15)22-14/h4-5,8-10,20H,3,6-7,11-12H2,1-2H3,(H,21,25)
• InChIKey: PDGWYGXVOZKUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 6-methoxy-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}indole-2-carboxamide
• Synonyms: 6-methoxy-1-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.728258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1526406
• LogD (pH = 7.4): -0.52414083
• Log P: 0.73291993
• Molar Refractivity: 111.3727 cm^3
• Polarizability: 38.966534 Å^3
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -3.33
• Polar Surface Area: 73.11 Å^2
• Rotatable Bonds: 4