2-methanesulfonyl-1-(3-methoxypropyl)-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole

• ChemBase编号: 497418
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(n(c(cn1)CN1C(c2c(c3c([nH]2)cccc3)CC1)C(C)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C23H32N4O3S/c1-16(2)22-21-19(18-8-5-6-9-20(18)25-21)10-12-26(22)15-17-14-24-23(31(4,28)29)27(17)11-7-13-30-3/h5-6,8-9,14,16,22,25H,7,10-13,15H2,1-4H3
• InChIKey: YQYFLSMMCKOPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-1-(3-methoxypropyl)-5-{[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-imidazole
• IUPAC传统名: 5-({1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-2-methanesulfonyl-1-(3-methoxypropyl)imidazole
• 别名: 1-isopropyl-2-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.368677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5341887
• LogD (pH = 7.4): 2.5641913
• Log P: 2.5645876
• 摩尔折射率: 124.0161 cm^3
• 极化性: 49.51543 Å^3
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.04
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5