2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol

• ChemBase编号: 733970
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(c2nn3c(c2)CN(C(=O)c2ncccc2O)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H20N6O2/c1-25-17-7-3-2-6-15(17)23-20(25)16-12-14-13-26(10-5-11-27(14)24-16)21(29)19-18(28)8-4-9-22-19/h2-4,6-9,12,28H,5,10-11,13H2,1H3
• InChIKey: PCNRQDKQIGIBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-3-ol
• 别名: 2-{[2-(1-methyl-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5182247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6527672
• LogD (pH = 7.4): 2.428212
• Log P: 2.6671748
• 摩尔折射率: 129.2085 cm^3
• 极化性: 42.26612 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.0
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 2