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

• ChemBase编号: 514737
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H26N4OS/c1-7-21-13(6)14(11(4)20-21)8-9-18-16(22)15-12(5)19-17(23-15)10(2)3/h10H,7-9H2,1-6H3,(H,18,22)
• InChIKey: UYFFDDAJYKAQEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.868572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4630916
• LogD (pH = 7.4): 2.4654548
• Log P: 2.4654853
• 摩尔折射率: 106.02 cm^3
• 极化性: 35.3845 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: 2.5
• LOG S: -3.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6