1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 405693
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c2nn3c(c2)CN(C(=O)CN2CCCC2)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)CN1CCCC1
• InChI: InChI=1S/C21H26N6O/c1-24-19-8-3-2-7-17(19)22-21(24)18-13-16-14-26(11-6-12-27(16)23-18)20(28)15-25-9-4-5-10-25/h2-3,7-8,13H,4-6,9-12,14-15H2,1H3
• InChIKey: WNWRQMCNSUHLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-5-(pyrrolidin-1-ylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6573461
• LogD (pH = 7.4): 1.0747738
• Log P: 1.5956837
• 摩尔折射率: 130.056 cm^3
• 极化性: 43.19256 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.71
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 3