N-benzyl-N,1-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 767325
• 分子式: C28H31N5O
• 平均质量: 453.57864
• 单一同位素质量: 453.25286064
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(c4c([nH]3)cccc4)CC1)C2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)N1CCc2c(C1)[nH]c1c2cccc1)C)Cc1ccccc1
• InChI: InChI=1S/C28H31N5O/c1-31(17-19-8-4-3-5-9-19)28(34)27-23-16-20(12-13-26(23)32(2)30-27)33-15-14-22-21-10-6-7-11-24(21)29-25(22)18-33/h3-11,20,29H,12-18H2,1-2H3
• InChIKey: GGGUJOPASCESSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

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): 2.6346679
• LogD (pH = 7.4): 3.9892395
• Log P: 4.1309223
• 摩尔折射率: 147.87 cm^3
• 极化性: 52.561184 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.24
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4