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

• ChemBase编号: 558668
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Cc1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C18H23N5O/c1-5-23-12(3)15(11(2)22-23)10-19-18(24)9-14-6-7-16-17(8-14)21-13(4)20-16/h6-8H,5,9-10H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: BYFHUPPPKASPDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.676363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51867586
• LogD (pH = 7.4): 1.2468177
• Log P: 1.2771231
• 摩尔折射率: 105.4415 cm^3
• 极化性: 36.66154 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.12
• LOG S: -2.53
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5