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

• ChemBase编号: 729852
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H20N4OS/c1-5-6-18-8-12(10(3)17-18)14(19)15-7-13-16-9(2)11(4)20-13/h8H,5-7H2,1-4H3,(H,15,19)
• InChIKey: JEPDBBQOCQLSCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.229724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7190502
• LogD (pH = 7.4): 1.7197763
• Log P: 1.719786
• 摩尔折射率: 91.5964 cm^3
• 极化性: 29.948137 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5