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

• ChemBase编号: 709519
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1n(c2c(c1CNC(=O)CCc1nn3c(c1)CNCCC3)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H26N6O/c1-14-4-6-19-17(10-14)18(24-25(19)2)13-22-20(27)7-5-15-11-16-12-21-8-3-9-26(16)23-15/h4,6,10-11,21H,3,5,7-9,12-13H2,1-2H3,(H,22,27)
• InChIKey: JZSCQRNIOARAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-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: 15.410936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9888812
• LogD (pH = 7.4): -0.36744887
• Log P: 0.9069613
• 摩尔折射率: 127.5497 cm^3
• 极化性: 41.217896 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.32
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5