1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 788147
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C16H22N4OS/c1-11-8-12(2)20(18-11)14-6-7-19(9-14)16(21)5-4-15-13(3)17-10-22-15/h8,10,14H,4-7,9H2,1-3H3
• InChIKey: ZOPWXYFABRZPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-4-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1241866
• LogD (pH = 7.4): 1.1272497
• Log P: 1.1272889
• 摩尔折射率: 98.6204 cm^3
• 极化性: 33.18105 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.89
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4