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

• ChemBase编号: 406072
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(N(Cc1c[nH]nc1c1ccccc1)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H26N6O/c1-26(15-17-13-23-24-21(17)16-6-3-2-4-7-16)20(28)9-8-18-12-19-14-22-10-5-11-27(19)25-18/h2-4,6-7,12-13,22H,5,8-11,14-15H2,1H3,(H,23,24)
• InChIKey: MTSNKNJPSAZIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.470885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4696836
• LogD (pH = 7.4): 0.15185443
• Log P: 1.4262658
• 摩尔折射率: 121.1479 cm^3
• 极化性: 42.98478 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.59
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6