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

• ChemBase编号: 687716
• 分子式: C31H39N5O
• 平均质量: 497.67426
• 单一同位素质量: 497.31546089
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)C(c1ccccc1)c1ccccc1)C)N1CCCCC1
• InChI: InChI=1S/C31H39N5O/c1-33-28-16-15-26(23-27(28)29(32-33)31(37)36-17-9-4-10-18-36)34-19-21-35(22-20-34)30(24-11-5-2-6-12-24)25-13-7-3-8-14-25/h2-3,5-8,11-14,26,30H,4,9-10,15-23H2,1H3
• InChIKey: SFUUCRAPPVWLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(diphenylmethyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-[4-(diphenylmethyl)piperazin-1-yl]-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-[4-(diphenylmethyl)-1-piperazinyl]-1-methyl-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): 2.1268208
• LogD (pH = 7.4): 3.900005
• Log P: 4.8295236
• 摩尔折射率: 161.4587 cm^3
• 极化性: 57.431248 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.08
• LOG S: -5.43
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5