3-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 613305
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)[nH]nc2c1CCCC2
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H25N3O2S/c1-27-18-11-5-3-9-16(18)20(25)14-7-6-12-24(13-14)21(26)19-15-8-2-4-10-17(15)22-23-19/h3,5,9,11,14H,2,4,6-8,10,12-13H2,1H3,(H,22,23)
• InChIKey: QRCWVJLKJBRCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-{3-[2-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-2H-indazole
• 别名: [2-(methylthio)phenyl][1-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

Provided by Chembridge

• Log P: 3.47
• LOG S: -5.39
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 110.357 cm^3
• 极化性: 41.31434 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.333237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4329653
• LogD (pH = 7.4): 3.433017
• Log P: 3.4330678