N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase编号: 354857
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCc1nc2c(n1C(C(=O)NCc1c(C)n[nH]c1C)CC)cccc2
• InChI: InChI=1S/C19H25N5O/c1-5-16(19(25)20-11-14-12(3)22-23-13(14)4)24-17-10-8-7-9-15(17)21-18(24)6-2/h7-10,16H,5-6,11H2,1-4H3,(H,20,25)(H,22,23)
• InChIKey: WINNMYRBFQYLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1093862
• LogD (pH = 7.4): 2.6376905
• Log P: 2.6523726
• 摩尔折射率: 98.7954 cm^3
• 极化性: 38.589165 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6