7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 682525
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n12c(nnc1CCN(C(=O)C1c3nc[nH]c3CCN1)CC2)C(C)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C16H23N7O/c1-10(2)15-21-20-12-4-6-22(7-8-23(12)15)16(24)14-13-11(3-5-17-14)18-9-19-13/h9-10,14,17H,3-8H2,1-2H3,(H,18,19)
• InChIKey: BAWSUGUWYATNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-isopropyl-7-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-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: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0338273
• LogD (pH = 7.4): -0.87084186
• Log P: -0.7650192
• 摩尔折射率: 91.0116 cm^3
• 极化性: 34.08032 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -1.59
• LOG S: -1.55
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 2