1-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2,5-trimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 321004
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cc(n(c1C)CC)C)C
• InChI: InChI=1S/C21H26N4O2/c1-6-24-15(2)10-20(16(24)3)21(26)23(4)13-17-12-22-25(14-17)18-8-7-9-19(11-18)27-5/h7-12,14H,6,13H2,1-5H3
• InChIKey: DBNNAFOWJGQARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2,5-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N,2,5-trimethylpyrrole-3-carboxamide
• 别名: 1-ethyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,2,5-trimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.983318
• LogD (pH = 7.4): 2.983349
• Log P: 2.9833493
• 摩尔折射率: 109.0708 cm^3
• 极化性: 40.8699 Å^3
• 极化表面积: 52.29 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 6