5-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 414947
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O/c1-18-9-10-22-21(16-18)24(27-26-22)25(31)30-11-5-7-20(17-30)28-12-14-29(15-13-28)23-8-4-3-6-19(23)2/h3-4,6,8-10,16,20H,5,7,11-15,17H2,1-2H3,(H,26,27)
• InChIKey: PTSUEFBWPBOWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 5-methyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-indazole
• 别名: 5-methyl-3-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1H-indazole

理论计算性质

JChem

• Acid pKa: 10.388504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1660762
• LogD (pH = 7.4): 3.8314915
• Log P: 4.229442
• 摩尔折射率: 126.4342 cm^3
• 极化性: 48.413204 Å^3
• 极化表面积: 55.47 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: 3.79
• LOG S: -5.68
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3