5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 511346
• 分子式: C27H39N5O
• 平均质量: 449.63146
• 单一同位素质量: 449.31546089
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C27H39N5O/c1-3-32-25-10-9-23(30-13-11-22(12-14-30)19-21-7-5-4-6-8-21)20-24(25)26(28-32)27(33)31-17-15-29(2)16-18-31/h4-8,22-23H,3,9-20H2,1-2H3
• InChIKey: FYQPFFZTFDZEGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-1-ethyl-3-(4-methylpiperazine-1-carbonyl)-4,5,6,7-tetrahydroindazole
• 别名: 5-(4-benzyl-1-piperidinyl)-1-ethyl-3-[(4-methyl-1-piperazinyl)carbonyl]-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): -0.77509344
• LogD (pH = 7.4): 1.9895793
• Log P: 3.54301
• 摩尔折射率: 146.5565 cm^3
• 极化性: 51.43692 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: 3.55
• LOG S: -4.39
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4