N-methyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 790023
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)cccc3C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H21N5O/c1-14-7-6-10-17-19(14)24-18(23-17)11-12-26(2)21(27)16-13-22-25-20(16)15-8-4-3-5-9-15/h3-10,13H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: AZRBXCRQQKATAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.817099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0614479
• LogD (pH = 7.4): 3.4346166
• Log P: 3.4428298
• 摩尔折射率: 105.9721 cm^3
• 极化性: 42.17035 Å^3
• 极化表面积: 77.67 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: 3.23
• LOG S: -4.58
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 5