2-{2-[(2,3-difluorophenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase编号: 643601
• 分子式: C24H21F2N3
• 平均质量: 389.4404464
• 单一同位素质量: 389.17035413
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H21F2N3/c1-15-6-4-11-21(27-15)24-23-18(17-8-2-3-10-20(17)28-23)12-13-29(24)14-16-7-5-9-19(25)22(16)26/h2-11,24,28H,12-14H2,1H3
• InChIKey: HWWAJPFBUCRRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,3-difluorophenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{2-[(2,3-difluorophenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• 别名: 2-(2,3-difluorobenzyl)-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.862351
• LogD (pH = 7.4): 4.914069
• Log P: 4.91477
• 摩尔折射率: 110.19 cm^3
• 极化性: 42.956657 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.79
• LOG S: -5.93
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3