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

• ChemBase编号: 662649
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1sc(nc1C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1sc(nc1C)C)C(C)C
• InChI: InChI=1S/C15H22N4OS/c1-6-19-13(7-12(18-19)9(2)3)15(20)16-8-14-10(4)17-11(5)21-14/h7,9H,6,8H2,1-5H3,(H,16,20)
• InChIKey: QRTMZEKIIZTHAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.235263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.895579
• LogD (pH = 7.4): 1.8972425
• Log P: 1.8972638
• 摩尔折射率: 95.9928 cm^3
• 极化性: 31.780155 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: 1.91
• LOG S: -3.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5