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

• ChemBase编号: 763685
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)Cc1cc2nc([nH]c2cc1)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H23N5O/c1-14(19-13-23-27(15(19)2)18-7-5-4-6-8-18)24-22(28)12-17-9-10-20-21(11-17)26-16(3)25-20/h4-11,13-14H,12H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: AAUYBIHPBROCCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6762705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1068823
• LogD (pH = 7.4): 2.8331964
• Log P: 2.8634784
• 摩尔折射率: 109.9785 cm^3
• 极化性: 43.44237 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: 2.42
• LOG S: -3.99
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5