N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 513961
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H25N5O2/c1-5-17-13(2)24-25(14(17)3)10-9-21-20(26)19-12-18(22-23-19)15-7-6-8-16(11-15)27-4/h6-8,11-12H,5,9-10H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: VFJYNQUGBRSPNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.35993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6630447
• LogD (pH = 7.4): 2.6610017
• Log P: 2.6656542
• 摩尔折射率: 117.2012 cm^3
• 极化性: 40.654892 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7