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

• ChemBase编号: 682653
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2ccc(cc2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H35N5O/c1-19-6-8-20(9-7-19)28-14-16-29(17-15-28)21-10-11-23-22(18-21)24(26-27(23)2)25(31)30-12-4-3-5-13-30/h6-9,21H,3-5,10-18H2,1-2H3
• InChIKey: LMZOCOAQXAHYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(4-methylphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-5-[4-(4-methylphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-5-[4-(4-methylphenyl)-1-piperazinyl]-3-(1-piperidinylcarbonyl)-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): 1.4861995
• LogD (pH = 7.4): 3.2076163
• Log P: 3.7253518
• 摩尔折射率: 138.103 cm^3
• 极化性: 47.360996 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -5.63
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3