N-methyl-N-[(4-phenylphenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 835161
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: c1(C(=O)N(Cc2ccc(c3ccccc3)cc2)C)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N(Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H23N3O/c1-3-7-19-14-20(23-22-19)21(25)24(2)15-16-10-12-18(13-11-16)17-8-5-4-6-9-17/h4-6,8-14H,3,7,15H2,1-2H3,(H,22,23)
• InChIKey: PYDHIMDIVZSPFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-phenylphenyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-phenylphenyl)methyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(4-biphenylylmethyl)-N-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.767862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1434517
• LogD (pH = 7.4): 4.1417828
• Log P: 4.1435966
• 摩尔折射率: 102.0629 cm^3
• 极化性: 39.688602 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.53
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6