2-[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole

• ChemBase编号: 607570
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)n(nc2c1CCCC2)C
• Canonical SMILES: Cn1nc2c(c1C(=O)N1CCCC1c1nc3c(s1)cccc3)CCCC2
• InChI: InChI=1S/C20H22N4OS/c1-23-18(13-7-2-3-8-14(13)22-23)20(25)24-12-6-10-16(24)19-21-15-9-4-5-11-17(15)26-19/h4-5,9,11,16H,2-3,6-8,10,12H2,1H3
• InChIKey: OIHGWHPYAWYZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[1-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• 别名: 2-{1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-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): 3.500772
• LogD (pH = 7.4): 3.5008874
• Log P: 3.5008888
• 摩尔折射率: 113.0657 cm^3
• 极化性: 39.7416 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.64
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2