N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 749863
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)NCCc1ncnn1C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)NCCc1ncnn1C)C)cccc2
• InChI: InChI=1S/C18H24N6O/c1-4-7-17-22-14-8-5-6-9-15(14)24(17)13(2)18(25)19-11-10-16-20-12-21-23(16)3/h5-6,8-9,12-13H,4,7,10-11H2,1-3H3,(H,19,25)
• InChIKey: KMMLXJHSRIKKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2-propyl-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propyl-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2-propyl-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.193875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4646876
• LogD (pH = 7.4): 1.9768873
• Log P: 1.990823
• 摩尔折射率: 107.5477 cm^3
• 极化性: 37.782112 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.05
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7