1-(1-{1-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase编号: 518302
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(Cc1nc(c2nc(sc2)C)nn1CC)C
• Canonical SMILES: CCn1nc(nc1CC(n1nc(c(c1C)C(=O)C)C)C)c1csc(n1)C
• InChI: InChI=1S/C18H24N6OS/c1-7-23-16(20-18(22-23)15-9-26-14(6)19-15)8-10(2)24-12(4)17(13(5)25)11(3)21-24/h9-10H,7-8H2,1-6H3
• InChIKey: YYWDTJZGIOYXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{1-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]propan-2-yl}-3,5-dimethylpyrazol-4-yl)ethanone
• 别名: 1-(1-{2-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.324205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2218184
• LogD (pH = 7.4): 2.2224567
• Log P: 2.2224648
• 摩尔折射率: 135.6775 cm^3
• 极化性: 38.750385 Å^3
• 极化表面积: 78.49 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.17
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6