2-(1-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 780683
• 分子式: C29H31N5O
• 平均质量: 465.58934
• 单一同位素质量: 465.25286064
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(c4c([nH]3)cccc4)CC1)C2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCc2c(C1)[nH]c1c2cccc1)C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C29H31N5O/c1-32-27-11-10-21(33-15-13-23-22-8-4-5-9-25(22)30-26(23)18-33)16-24(27)28(31-32)29(35)34-14-12-19-6-2-3-7-20(19)17-34/h2-9,21,30H,10-18H2,1H3
• InChIKey: MLGQWBPAWKYYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-methyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydroindazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.447956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6746137
• LogD (pH = 7.4): 4.029145
• Log P: 4.1708107
• 摩尔折射率: 151.1796 cm^3
• 极化性: 53.66741 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -7.01
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2