5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 753052
• 分子式: C28H41N5O
• 平均质量: 463.65804
• 单一同位素质量: 463.33111096
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1cccc(c1)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C28H41N5O/c1-3-12-33-26-11-10-24(20-25(26)27(29-33)28(34)32-13-5-4-6-14-32)31-17-15-30(16-18-31)21-23-9-7-8-22(2)19-23/h7-9,19,24H,3-6,10-18,20-21H2,1-2H3
• InChIKey: USYJMBKPHJREOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(3-methylbenzyl)-1-piperazinyl]-3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7499003
• LogD (pH = 7.4): 3.523702
• Log P: 4.438035
• 摩尔折射率: 151.4897 cm^3
• 极化性: 53.27669 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.91
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4