2-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 588665
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c(cc(n2nccc2)cc1)Cl
• Canonical SMILES: CN(C(=O)c1ccc(cc1Cl)n1cccn1)CCc1scnc1C
• InChI: InChI=1S/C17H17ClN4OS/c1-12-16(24-11-19-12)6-9-21(2)17(23)14-5-4-13(10-15(14)18)22-8-3-7-20-22/h3-5,7-8,10-11H,6,9H2,1-2H3
• InChIKey: CXNLXAXUVDFQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: 2-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(pyrazol-1-yl)benzamide
• 别名: 2-chloro-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8964531
• LogD (pH = 7.4): 2.8968332
• Log P: 2.8968382
• 摩尔折射率: 97.1583 cm^3
• 极化性: 36.79612 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5