N-ethyl-1-methyl-3-(2-methylpropyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 670803
• 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)C)C(=O)N(Cc1ccc(SC)cc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)CC(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H27N3OS/c1-6-22(13-15-7-9-17(24-5)10-8-15)19(23)18-12-16(11-14(2)3)20-21(18)4/h7-10,12,14H,6,11,13H2,1-5H3
• InChIKey: ATQHTPSTZCROJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-3-(2-methylpropyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-5-(2-methylpropyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: N-ethyl-3-isobutyl-1-methyl-N-[4-(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): 3.8920074
• LogD (pH = 7.4): 3.8920903
• Log P: 3.8920915
• 摩尔折射率: 114.1988 cm^3
• 极化性: 39.022953 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