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

• ChemBase编号: 407288
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1nc(c(s1)C)C)CC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C15H22N4OS/c1-5-7-11-8-13(19-18-11)14(20)17-12(6-2)15-16-9(3)10(4)21-15/h8,12H,5-7H2,1-4H3,(H,17,20)(H,18,19)
• InChIKey: OSPGJVGNMWXMCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7877865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8725133
• LogD (pH = 7.4): 2.8714328
• Log P: 2.873172
• 摩尔折射率: 85.2311 cm^3
• 极化性: 31.861065 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.78
• LOG S: -3.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6