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

• ChemBase编号: 698445
• 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)c2c(nccc2)O)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: Oc1ncccc1C(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H20N6O2/c1-25-18-8-3-2-7-16(18)23-19(25)17-12-14-13-26(10-5-11-27(14)24-17)21(29)15-6-4-9-22-20(15)28/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,22,28)
• InChIKey: YYGCAYHMXAFLCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8655932
• LogD (pH = 7.4): 2.8746092
• Log P: 2.875782
• 摩尔折射率: 129.894 cm^3
• 极化性: 42.263958 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