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

• ChemBase编号: 372483
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-9(2)12-8-13(19(5)18-12)15(20)16-7-6-14-17-10(3)11(4)21-14/h8-9H,6-7H2,1-5H3,(H,16,20)
• InChIKey: UPHGGGXAPOTCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2397454
• LogD (pH = 7.4): 2.2409759
• Log P: 2.2409918
• 摩尔折射率: 96.1021 cm^3
• 极化性: 31.782295 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: 2.06
• LOG S: -3.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5