1-ethyl-N-methyl-3-(2-methylpropyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 615080
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc(nn1CC)CC(C)C)C
• InChI: InChI=1S/C19H27N3OS/c1-6-22-18(12-16(20-22)10-14(2)3)19(23)21(4)13-15-8-7-9-17(11-15)24-5/h7-9,11-12,14H,6,10,13H2,1-5H3
• InChIKey: QEDVWAGHLNBHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-3-(2-methylpropyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-5-(2-methylpropyl)-N-{[3-(methylsulfanyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-methyl-N-[3-(methylthio)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8920124
• LogD (pH = 7.4): 3.8920903
• Log P: 3.8920915
• 摩尔折射率: 114.1988 cm^3
• 极化性: 39.022976 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.15
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7