1-methyl-N-[(3-phenylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 712710
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-15(2)19-13-20(24(3)23-19)21(25)22-14-16-8-7-11-18(12-16)17-9-5-4-6-10-17/h4-13,15H,14H2,1-3H3,(H,22,25)
• InChIKey: OZILELWAXPBMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-phenylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[(3-phenylphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-(3-biphenylylmethyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.396303
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1419377
• LogD (pH = 7.4): 4.142013
• Log P: 4.142014
• 摩尔折射率: 112.3557 cm^3
• 极化性: 39.604755 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.87
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5