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

• ChemBase编号: 470312
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc(sc1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C13H18N4OS/c1-4-5-17-9(2)12(7-15-17)13(18)14-6-11-8-19-10(3)16-11/h7-8H,4-6H2,1-3H3,(H,14,18)
• InChIKey: UJRKYVNFBIFEFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1410781
• LogD (pH = 7.4): 1.1421031
• Log P: 1.1421164
• 摩尔折射率: 87.0983 cm^3
• 极化性: 28.194754 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: 1.72
• LOG S: -2.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5