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

• ChemBase编号: 664048
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1csc(n1)CCC)C
• InChI: InChI=1S/C15H22N4OS/c1-4-6-14-17-12(10-21-14)8-16-15(20)13-9-19(7-5-2)18-11(13)3/h9-10H,4-8H2,1-3H3,(H,16,20)
• InChIKey: WTWSDHGKHRHZEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2181575
• LogD (pH = 7.4): 2.2190182
• Log P: 2.2190297
• 摩尔折射率: 95.768 cm^3
• 极化性: 31.859428 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: 2.78
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7