N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 453583
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc([nH]1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N7O/c1-13-21-19(24-23-13)14-3-5-15(6-4-14)22-18(27)8-7-16-11-17-12-20-9-2-10-26(17)25-16/h3-6,11,20H,2,7-10,12H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: UQMDHJMCRCATPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.582205
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6699898
• LogD (pH = 7.4): -1.0473444
• Log P: 0.119956195
• Molar Refractivity: 127.4587 cm^3
• Polarizability: 39.49613 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.41
• LOG S: -2.82
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5