N-cyclopropyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 561704
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(C2CC2)Cc2nccs2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C19H20N4OS/c1-13-11-14(2)23(21-13)17-5-3-15(4-6-17)19(24)22(16-7-8-16)12-18-20-9-10-25-18/h3-6,9-11,16H,7-8,12H2,1-2H3
• InChIKey: GUZNKEPQUPJXGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-(3,5-dimethylpyrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: N-cyclopropyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.608477
• LogD (pH = 7.4): 2.609966
• Log P: 2.609985
• 摩尔折射率: 99.3919 cm^3
• 极化性: 37.76764 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: 3.02
• LOG S: -4.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5