1-ethyl-3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 444604
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N(Cc2ccc(SC)cc2)CC=C)c(nn(c1)CC)C
• Canonical SMILES: C=CCN(C(=O)c1cn(nc1C)CC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H23N3OS/c1-5-11-20(12-15-7-9-16(23-4)10-8-15)18(22)17-13-21(6-2)19-14(17)3/h5,7-10,13H,1,6,11-12H2,2-4H3
• InChIKey: XZTZYBVZMJSCRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{[4-(methylsulfanyl)phenyl]methyl}-N-(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N-allyl-1-ethyl-3-methyl-N-[4-(methylthio)benzyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2710822
• LogD (pH = 7.4): 3.2712147
• Log P: 3.2712164
• 摩尔折射率: 109.7075 cm^3
• 极化性: 36.93874 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: 3.56
• LOG S: -4.64
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7