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

• ChemBase编号: 541936
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(OC)cccc2)n(nc2c1CCCC2)C
• Canonical SMILES: COc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C27H28N4O2/c1-30-26(19-10-4-7-13-22(19)29-30)27(32)31-16-15-18-17-9-3-6-12-21(17)28-24(18)25(31)20-11-5-8-14-23(20)33-2/h3,5-6,8-9,11-12,14,25,28H,4,7,10,13,15-16H2,1-2H3
• InChIKey: JUVXJMHWIICIKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.35489
• LogD (pH = 7.4): 4.3549623
• Log P: 4.3549633
• 摩尔折射率: 140.4013 cm^3
• 极化性: 49.920723 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.97
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 2