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

• ChemBase编号: 552523
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(c2c(n(n1)C)CCC(N1Cc3c(c4c([nH]3)cccc4)CC1)C2)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCc2c(C1)[nH]c1c2cccc1)C)N1CCCCCC1
• InChI: InChI=1S/C26H33N5O/c1-29-24-11-10-18(16-21(24)25(28-29)26(32)30-13-6-2-3-7-14-30)31-15-12-20-19-8-4-5-9-22(19)27-23(20)17-31/h4-5,8-9,18,27H,2-3,6-7,10-17H2,1H3
• InChIKey: ADPJSXKWJJLGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydroindazole
• 别名: 2-[3-(1-azepanylcarbonyl)-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): 2.2051158
• LogD (pH = 7.4): 3.5596972
• Log P: 3.701384
• 摩尔折射率: 140.0004 cm^3
• 极化性: 49.588905 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: 2.73
• LOG S: -6.07
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2