5-methyl-3-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-indole

• ChemBase编号: 540080
• 分子式: C24H24N4
• 平均质量: 368.47416
• 单一同位素质量: 368.20009679
• SMILES: c1(c2c([nH]c1)ccc(c2)C)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C24H24N4/c1-17-2-3-23-22(12-17)21(14-27-23)16-28-11-7-20(15-28)19-6-10-26-24(13-19)18-4-8-25-9-5-18/h2-6,8-10,12-14,20,27H,7,11,15-16H2,1H3
• InChIKey: JZNPOYPJRZECBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-methyl-3-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)-1H-indole
• 别名: 4-{1-[(5-methyl-1H-indol-3-yl)methyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• Acid pKa: 16.234766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5273669
• LogD (pH = 7.4): 1.485209
• Log P: 4.029131
• 摩尔折射率: 113.2864 cm^3
• 极化性: 46.14241 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.18
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4