2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide

• ChemBase编号: 838286
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1n2c(nn1)CCCC2)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H26N6O/c1-3-15(26-16-10-6-5-9-14(16)22-17(26)4-2)20(27)21-13-19-24-23-18-11-7-8-12-25(18)19/h5-6,9-10,15H,3-4,7-8,11-13H2,1-2H3,(H,21,27)
• InChIKey: QPWSVPUZDGIZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-1,3-benzodiazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• IUPAC传统名: 2-(2-ethyl-1,3-benzodiazol-1-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}butanamide
• 别名: 2-(2-ethyl-1H-benzimidazol-1-yl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.0085535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4892727
• LogD (pH = 7.4): 2.0151622
• Log P: 2.0298142
• 摩尔折射率: 104.6985 cm^3
• 极化性: 40.666428 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6