3-(4-methoxyphenyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 691470
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• InChI: InChI=1S/C23H23N5O2/c1-15(19-13-20(25-24-19)16-7-5-4-6-8-16)28(2)23(29)22-14-21(26-27-22)17-9-11-18(30-3)12-10-17/h4-15H,1-3H3,(H,24,25)(H,26,27)
• InChIKey: YNIHODFXYULJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.420766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6168323
• LogD (pH = 7.4): 3.612927
• Log P: 3.6169474
• 摩尔折射率: 117.0075 cm^3
• 极化性: 46.335625 Å^3
• 极化表面积: 86.9 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -4.0
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6