1-ethyl-N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 526871
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C18H21N5O2/c1-4-22-13(2)15(11-21-22)18(24)19-9-14-10-20-23(12-14)16-7-5-6-8-17(16)25-3/h5-8,10-12H,4,9H2,1-3H3,(H,19,24)
• InChIKey: BEKDDLYQTLUHSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6843375
• LogD (pH = 7.4): 1.6844107
• Log P: 1.6844119
• 摩尔折射率: 108.2723 cm^3
• 极化性: 36.374435 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 2.27
• LOG S: -3.61
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6