3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 706459
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ncccc2)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C24H23N5O/c30-24(22-17-8-2-4-10-19(17)27-28-22)29-14-12-16-15-7-1-3-9-18(15)26-21(16)23(29)20-11-5-6-13-25-20/h1,3,5-7,9,11,13,23,26H,2,4,8,10,12,14H2,(H,27,28)
• InChIKey: MRBSXMPGPSQGOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-4,5,6,7-tetrahydro-2H-indazole
• 别名: 1-(2-pyridinyl)-2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 11.267448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.39937
• LogD (pH = 7.4): 3.404819
• Log P: 3.404947
• 摩尔折射率: 116.1181 cm^3
• 极化性: 44.741848 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -6.42
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2