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

• ChemBase编号: 775019
• 分子式: C28H32FN5O
• 平均质量: 473.5849832
• 单一同位素质量: 473.25908889
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(F)cccc2)CC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1F)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H32FN5O/c1-31-25-11-10-22(32-14-16-33(17-15-32)26-9-5-4-8-24(26)29)18-23(25)27(30-31)28(35)34-13-12-20-6-2-3-7-21(20)19-34/h2-9,22H,10-19H2,1H3
• InChIKey: CBEKGTWIMJDPMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(2-fluorophenyl)piperazin-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-(2-fluorophenyl)piperazin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({5-[4-(2-fluorophenyl)-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): 2.535022
• LogD (pH = 7.4): 4.043218
• Log P: 4.2686276
• 摩尔折射率: 149.0584 cm^3
• 极化性: 51.158 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: 2.96
• LOG S: -6.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3