N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase编号: 630307
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCCn1nc(nc1C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C19H26N6O/c1-5-16(19(26)20-11-12-24-14(4)21-13(3)23-24)25-17-10-8-7-9-15(17)22-18(25)6-2/h7-10,16H,5-6,11-12H2,1-4H3,(H,20,26)
• InChIKey: CZUSSOMSXQKINT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.577778
• Log P: 2.5924895
• 摩尔折射率: 111.9858 cm^3
• 极化性: 39.5463 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
• Acid pKa: 15.207359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.047552

Provided by Chembridge

• Log P: 2.01
• LOG S: -3.5
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1