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

• ChemBase编号: 862833
• 分子式: C20H29N3OS
• 平均质量: 359.52876
• 单一同位素质量: 359.20313356
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N(Cc1ccc(SC)cc1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1CC)CC(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C20H29N3OS/c1-6-22(14-16-8-10-18(25-5)11-9-16)20(24)19-13-17(12-15(3)4)21-23(19)7-2/h8-11,13,15H,6-7,12,14H2,1-5H3
• InChIKey: LHPMFGUYMCZGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-diethyl-3-(2-methylpropyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-diethyl-5-(2-methylpropyl)-N-{[4-(methylsulfanyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: N,1-diethyl-3-isobutyl-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): 4.248821
• LogD (pH = 7.4): 4.2488985
• Log P: 4.2488995
• 摩尔折射率: 118.9474 cm^3
• 极化性: 40.86597 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.71
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8