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

• ChemBase编号: 838596
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H24N4OS/c1-10(2)16-18-13(5)14(22-16)15(21)17-7-6-8-20-12(4)9-11(3)19-20/h9-10H,6-8H2,1-5H3,(H,17,21)
• InChIKey: WHHWDUSBKZCXIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9541061
• LogD (pH = 7.4): 1.9571841
• Log P: 1.9572235
• 摩尔折射率: 100.8582 cm^3
• 极化性: 33.629013 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: 2.48
• LOG S: -3.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6