3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 608846
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C20H23N7O/c28-20(19-15-5-1-2-6-16(15)22-25-19)26-9-7-17-23-24-18(27(17)11-10-26)12-14-4-3-8-21-13-14/h3-4,8,13H,1-2,5-7,9-12H2,(H,22,25)
• InChIKey: WRZBUKMAOJRWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-[3-(pyridin-3-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]-4,5,6,7-tetrahydro-1H-indazole
• 别名: 3-(pyridin-3-ylmethyl)-7-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 13.953422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76807815
• LogD (pH = 7.4): 0.92273474
• Log P: 0.9252343
• 摩尔折射率: 107.5023 cm^3
• 极化性: 39.110683 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.55
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3