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

• ChemBase编号: 476420
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc(cs1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1scc(n1)C
• InChI: InChI=1S/C14H20N4OS/c1-4-7-18-11(3)12(8-16-18)14(19)15-6-5-13-17-10(2)9-20-13/h8-9H,4-7H2,1-3H3,(H,15,19)
• InChIKey: UYJOMCKIRJRTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.765382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3787943
• LogD (pH = 7.4): 1.3791248
• Log P: 1.3791292
• 摩尔折射率: 91.7977 cm^3
• 极化性: 30.027182 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.38
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6