N-methyl-3-phenyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 438461
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(C(=O)N(Cc2c(n3nccc3)cccc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C21H19N5O/c1-25(15-17-10-5-6-11-19(17)26-13-7-12-23-26)21(27)18-14-22-24-20(18)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,22,24)
• InChIKey: KAHBJQPYVWIONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-3-phenyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-methyl-3-phenyl-N-[2-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.804947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.418704
• LogD (pH = 7.4): 3.418619
• Log P: 3.4187896
• 摩尔折射率: 106.3557 cm^3
• 极化性: 41.31075 Å^3
• 极化表面积: 66.81 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: 2.24
• LOG S: -3.72
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5