N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 496999
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ccccn1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H19N5OS/c1-11-13(3)24-16(21-11)7-9-19-17(23)14-10-20-22(12(14)2)15-6-4-5-8-18-15/h4-6,8,10H,7,9H2,1-3H3,(H,19,23)
• InChIKey: JZURTFDSXLXWCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.624182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1791837
• LogD (pH = 7.4): 2.1803875
• Log P: 2.1804032
• 摩尔折射率: 95.1963 cm^3
• 极化性: 35.03946 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.43
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5