N-(2,5-dimethylphenyl)-3-oxo-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propanamide

• ChemBase编号: 695153
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CC(=O)Nc2c(ccc(c2)C)C)CC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C23H31N5O2/c1-16-7-8-17(2)19(14-16)24-21(29)15-22(30)27-12-9-18(10-13-27)23-26-25-20-6-4-3-5-11-28(20)23/h7-8,14,18H,3-6,9-13,15H2,1-2H3,(H,24,29)
• InChIKey: MPSJKMHRXHUQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-oxo-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-oxo-3-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propanamide
• 别名: N-(2,5-dimethylphenyl)-3-oxo-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.14048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5466602
• LogD (pH = 7.4): 2.547156
• Log P: 2.5471632
• 摩尔折射率: 119.8057 cm^3
• 极化性: 44.124283 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.13
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4