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

• ChemBase编号: 393262
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-5-6-14-18-11(4)13(21-14)8-16-15(20)12-7-17-19(9-12)10(2)3/h7,9-10H,5-6,8H2,1-4H3,(H,16,20)
• InChIKey: ZAJMHEXUKLKPHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1628406
• LogD (pH = 7.4): 2.1640341
• Log P: 2.1640499
• 摩尔折射率: 95.9691 cm^3
• 极化性: 31.857075 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: 2.6
• LOG S: -3.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6