N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 365382
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(c(nc(s1)C)CC)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCC(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-6-13-14(21-12(5)17-13)15(20)16-8-11(4)19-10(3)7-9(2)18-19/h7,11H,6,8H2,1-5H3,(H,16,20)
• InChIKey: OIOCWBLEUUFARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-ethyl-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8677025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7679831
• LogD (pH = 7.4): 1.7708162
• Log P: 1.7708526
• 摩尔折射率: 95.8371 cm^3
• 极化性: 31.793812 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: 2.26
• LOG S: -3.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5