4-methyl-2-({1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1H-imidazole

• ChemBase编号: 733161
• 分子式: C23H21F3N4
• 平均质量: 410.4348496
• 单一同位素质量: 410.17183135
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)Cc1nc(c[nH]1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21F3N4/c1-14-12-27-20(28-14)13-30-10-9-18-17-7-2-3-8-19(17)29-21(18)22(30)15-5-4-6-16(11-15)23(24,25)26/h2-8,11-12,22,29H,9-10,13H2,1H3,(H,27,28)
• InChIKey: DODTVYLRZUTHFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007441
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.806209
• LogD (pH = 7.4): 4.4260893
• Log P: 4.4459224
• 摩尔折射率: 110.6167 cm^3
• 极化性: 42.275307 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 4.56
• LOG S: -6.12
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 3