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

• ChemBase编号: 766124
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C(c1cncs1)C)C)CC(C)C
• InChI: InChI=1S/C16H24N4OS/c1-6-20-14(8-13(18-20)7-11(2)3)16(21)19(5)12(4)15-9-17-10-22-15/h8-12H,6-7H2,1-5H3
• InChIKey: QWSHIVVLVLBVJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4715366
• LogD (pH = 7.4): 2.4716797
• Log P: 2.4716816
• 摩尔折射率: 100.8512 cm^3
• 极化性: 33.776634 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.93
• LOG S: -2.33
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6