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

• ChemBase编号: 595579
• 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)NCc1nc(c(s1)C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1sc(c(n1)C)C)CC(C)C
• InChI: InChI=1S/C16H24N4OS/c1-6-20-14(8-13(19-20)7-10(2)3)16(21)17-9-15-18-11(4)12(5)22-15/h8,10H,6-7,9H2,1-5H3,(H,17,21)
• InChIKey: SZFVRFBSQXHIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5487065
• LogD (pH = 7.4): 2.5493798
• Log P: 2.5493884
• 摩尔折射率: 100.7264 cm^3
• 极化性: 33.617195 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.96
• LOG S: -4.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6