5-(4-benzylpiperidin-1-yl)-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 669002
• 分子式: C28H39N5O
• 平均质量: 461.64216
• 单一同位素质量: 461.31546089
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)N1CCC(Cc2ccccc2)CC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCC(CC1)Cc1ccccc1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C28H39N5O/c1-3-13-33-26-10-9-24(31-14-11-23(12-15-31)20-22-7-5-4-6-8-22)21-25(26)27(29-33)28(34)32-18-16-30(2)17-19-32/h3-8,23-24H,1,9-21H2,2H3
• InChIKey: YJIXDFGOARLZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-benzylpiperidin-1-yl)-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 5-(4-benzylpiperidin-1-yl)-3-(4-methylpiperazine-1-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 1-allyl-5-(4-benzyl-1-piperidinyl)-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): -0.39841884
• LogD (pH = 7.4): 2.3668306
• Log P: 3.9174519
• 摩尔折射率: 150.9706 cm^3
• 极化性: 53.12219 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: 3.93
• LOG S: -4.6
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6