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

• ChemBase编号: 507216
• 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)NCc1cn(nc1)CC)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C19H25N5O/c1-4-16(19(25)20-11-14-12-21-23(6-3)13-14)24-17-10-8-7-9-15(17)22-18(24)5-2/h7-10,12-13,16H,4-6,11H2,1-3H3,(H,20,25)
• InChIKey: IDUZZWQCKXIDDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1879835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2616906
• LogD (pH = 7.4): 2.7872777
• Log P: 2.8019252
• 摩尔折射率: 109.0188 cm^3
• 极化性: 38.668427 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.93
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7