4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazole

• ChemBase编号: 489884
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1(nc(cc1C)C)C1CN(Cc2ncsc2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1cscn1
• InChI: InChI=1S/C13H18N4S/c1-10-5-11(2)17(15-10)13-3-4-16(7-13)6-12-8-18-9-14-12/h5,8-9,13H,3-4,6-7H2,1-2H3
• InChIKey: AQHFZQXXBCIIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-1,3-thiazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]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): -0.2558962
• LogD (pH = 7.4): 1.0430456
• Log P: 1.1636215
• 摩尔折射率: 84.5871 cm^3
• 极化性: 27.956762 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -0.96
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3