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

• ChemBase编号: 634121
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCc1sc(nc1CC)C
• InChI: InChI=1S/C15H22N4OS/c1-5-7-11-8-13(19(4)18-11)15(20)16-9-14-12(6-2)17-10(3)21-14/h8H,5-7,9H2,1-4H3,(H,16,20)
• InChIKey: BNPNCQQRFPEMPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.259777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.141116
• LogD (pH = 7.4): 2.1425557
• Log P: 2.142574
• 摩尔折射率: 95.8976 cm^3
• 极化性: 31.780558 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: 2.09
• LOG S: -3.22
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6