5-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 572632
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H27N3O/c1-16-9-12-21-20(14-16)22(25-24-21)23(27)26-13-5-7-18(15-26)10-11-19-8-4-3-6-17(19)2/h3-4,6,8-9,12,14,18H,5,7,10-11,13,15H2,1-2H3,(H,24,25)
• InChIKey: QSKGSTUFONNLDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 5-methyl-3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-indazole
• 别名: 5-methyl-3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.389187
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.245268
• LogD (pH = 7.4): 5.244839
• Log P: 5.2452736
• 摩尔折射率: 110.5659 cm^3
• 极化性: 42.732414 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4