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

• ChemBase编号: 646955
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(n(c2c1cc(CNC(=O)C(n1nccc1)CC)cc2)C)C
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C17H21N5O/c1-4-15(22-9-5-8-19-22)17(23)18-11-13-6-7-16-14(10-13)20-12(2)21(16)3/h5-10,15H,4,11H2,1-3H3,(H,18,23)
• InChIKey: MFANAFQSKQHWTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.068939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0854552
• LogD (pH = 7.4): 1.7226267
• Log P: 1.7445813
• 摩尔折射率: 99.6433 cm^3
• 极化性: 34.981018 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.82
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5