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

• ChemBase编号: 769716
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)NCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C14H20N4OS/c1-9(2)18-8-12(7-16-18)14(19)15-6-5-13-17-10(3)11(4)20-13/h7-9H,5-6H2,1-4H3,(H,15,19)
• InChIKey: UFBUGGNOJIKPDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.412645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7182996
• LogD (pH = 7.4): 1.719466
• Log P: 1.7194812
• 摩尔折射率: 91.5991 cm^3
• 极化性: 30.025164 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.22
• LOG S: -3.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5