3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 417060
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: c1(C(=O)N2CC(C(=O)c3c(cc(cc3)Cl)C)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H24ClN3O2/c1-13-11-15(22)8-9-16(13)20(26)14-5-4-10-25(12-14)21(27)19-17-6-2-3-7-18(17)23-24-19/h8-9,11,14H,2-7,10,12H2,1H3,(H,23,24)
• InChIKey: GBTODTBDJIGBJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: (4-chloro-2-methylphenyl)[1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 11.3332405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9222143
• LogD (pH = 7.4): 3.922266
• Log P: 3.9223168
• 摩尔折射率: 107.4441 cm^3
• 极化性: 40.078938 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 4.09
• LOG S: -5.63
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3