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

• ChemBase编号: 843113
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nc(cs1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1scc(n1)C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)7-12-8-13(19(4)18-12)15(20)16-6-5-14-17-11(3)9-21-14/h8-10H,5-7H2,1-4H3,(H,16,20)
• InChIKey: VRUBTBBUDYHXMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.437274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.783354
• LogD (pH = 7.4): 1.7837276
• Log P: 1.7837324
• 摩尔折射率: 95.6209 cm^3
• 极化性: 31.860512 Å^3
• 极化表面积: 59.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.25
• 极化表面积: 59.81 Å^2