N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 625071
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Cn1nc(c(c1C)C)C)C1CC1
• InChI: InChI=1S/C19H25N3OS/c1-13-14(2)20-22(15(13)3)12-19(23)21(17-7-8-17)11-16-5-9-18(24-4)10-6-16/h5-6,9-10,17H,7-8,11-12H2,1-4H3
• InChIKey: CWBXIXCVELFGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-cyclopropyl-N-[4-(methylthio)benzyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1798584
• LogD (pH = 7.4): 3.182078
• Log P: 3.1821063
• 摩尔折射率: 112.0267 cm^3
• 极化性: 38.426754 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6