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

• ChemBase编号: 750440
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c2c(n(n1)CCC)CCC(N1Cc3c(c4c([nH]3)cccc4)CC1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCc2c(C1)[nH]c1c2cccc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C26H33N5O2/c1-2-10-31-24-8-7-18(16-21(24)25(28-31)26(32)29-12-14-33-15-13-29)30-11-9-20-19-5-3-4-6-22(19)27-23(20)17-30/h3-6,18,27H,2,7-17H2,1H3
• InChIKey: FLOSPAXTWDUSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(morpholine-4-carbonyl)-1-propyl-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-(morpholine-4-carbonyl)-1-propyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-4,5,6,7-tetrahydroindazole
• 别名: 2-[3-(4-morpholinylcarbonyl)-1-propyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5731419
• LogD (pH = 7.4): 2.9262097
• Log P: 3.067279
• 摩尔折射率: 141.6045 cm^3
• 极化性: 50.269585 Å^3
• 极化表面积: 66.39 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.5
• 极化表面积: 66.39 Å^2
• 可自由旋转的化学键: 2