2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase编号: 445166
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC1c1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C20H24N4OS/c1-13(2)11-14-12-17(23(3)22-14)20(25)24-10-6-8-16(24)19-21-15-7-4-5-9-18(15)26-19/h4-5,7,9,12-13,16H,6,8,10-11H2,1-3H3
• InChIKey: SLKTZBSYHPTMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• 别名: 2-{1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.738086
• LogD (pH = 7.4): 3.738211
• Log P: 3.7382126
• 摩尔折射率: 114.3753 cm^3
• 极化性: 40.547184 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: 2.25
• LOG S: -3.81
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4