2-[5-(4-cyclopentylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 333448
• 分子式: C27H37N5O
• 平均质量: 447.61558
• 单一同位素质量: 447.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)C1CCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)C1CCCC1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H37N5O/c1-29-25-11-10-23(31-16-14-30(15-17-31)22-8-4-5-9-22)18-24(25)26(28-29)27(33)32-13-12-20-6-2-3-7-21(20)19-32/h2-3,6-7,22-23H,4-5,8-19H2,1H3
• InChIKey: NNFBTCRKZKOTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-cyclopentylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(4-cyclopentylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[5-(4-cyclopentyl-1-piperazinyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39259794
• LogD (pH = 7.4): 1.990936
• Log P: 3.5895076
• 摩尔折射率: 144.7567 cm^3
• 极化性: 50.777023 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.5
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3