N-[(4-phenylphenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 477471
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-15(2)23-14-19(13-22-23)20(24)21-12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,13-15H,12H2,1-2H3,(H,21,24)
• InChIKey: FFDNVCFVDSAUGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenylphenyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(4-phenylphenyl)methyl]pyrazole-4-carboxamide
• 别名: N-(4-biphenylylmethyl)-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.386686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6204915
• LogD (pH = 7.4): 3.6205032
• Log P: 3.6205037
• 摩尔折射率: 107.8527 cm^3
• 极化性: 37.840126 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: 3.95
• LOG S: -4.9
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5