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

• ChemBase编号: 491976
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1nn2c(c1)CNCCC2)C
• Canonical SMILES: O=C(NCc1ccc2c(c1)n(C)c(=O)n2C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H26N6O2/c1-24-17-6-4-14(10-18(17)25(2)20(24)28)12-22-19(27)7-5-15-11-16-13-21-8-3-9-26(16)23-15/h4,6,10-11,21H,3,5,7-9,12-13H2,1-2H3,(H,22,27)
• InChIKey: DRCPOBZTFGBLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-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: 15.229845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7683437
• LogD (pH = 7.4): -1.1469177
• Log P: 0.12749244
• 摩尔折射率: 117.9682 cm^3
• 极化性: 40.508728 Å^3
• 极化表面积: 82.5 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: -0.41
• LOG S: -2.95
• 极化表面积: 85.88 Å^2
• 可自由旋转的化学键: 5