1-ethyl-3-(2-methylpropyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 773080
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1c[nH]nc1c1cccs1)CC(C)C
• InChI: InChI=1S/C18H23N5OS/c1-4-23-15(9-14(22-23)8-12(2)3)18(24)19-10-13-11-20-21-17(13)16-6-5-7-25-16/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: WGASZVCMTCOHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methylpropyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-(2-methylpropyl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.740164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1545002
• LogD (pH = 7.4): 3.1546044
• Log P: 3.1546059
• 摩尔折射率: 111.8847 cm^3
• 极化性: 38.72119 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.31
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7