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

• ChemBase编号: 821359
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCc2n(c(nn2)C(C)C)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C17H19ClN6O/c1-11(2)16-21-20-15-5-6-22(7-8-24(15)16)17(25)13-10-23-9-12(18)3-4-14(23)19-13/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: KNSXZUOJBZQEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-chloroimidazo[1,2-a]pyridine-2-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-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4172417
• LogD (pH = 7.4): 1.4218465
• Log P: 1.4219054
• 摩尔折射率: 97.6208 cm^3
• 极化性: 35.67717 Å^3
• 极化表面积: 68.32 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: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -4.66
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 1