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

• ChemBase编号: 698868
• 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)NCc1n(cnn1)CCC)CC
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(n1c(CC)nc2c1cccc2)CC
• InChI: InChI=1S/C19H26N6O/c1-4-11-24-13-21-23-18(24)12-20-19(26)15(5-2)25-16-10-8-7-9-14(16)22-17(25)6-3/h7-10,13,15H,4-6,11-12H2,1-3H3,(H,20,26)
• InChIKey: PCYIWYDGRRGIMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.038583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5742308
• LogD (pH = 7.4): 2.0998595
• Log P: 2.1145084
• 摩尔折射率: 102.0341 cm^3
• 极化性: 39.632263 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8