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

• ChemBase编号: 836922
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCc1nc(cs1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1scc(n1)C)CC(C)C
• InChI: InChI=1S/C16H24N4OS/c1-5-20-14(9-13(19-20)8-11(2)3)16(21)17-7-6-15-18-12(4)10-22-15/h9-11H,5-8H2,1-4H3,(H,17,21)
• InChIKey: NXMLMGBBHGRZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1401677
• LogD (pH = 7.4): 2.1405356
• Log P: 2.1405404
• 摩尔折射率: 100.3695 cm^3
• 极化性: 33.695354 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7