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

• ChemBase编号: 356405
• 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)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21F3N4/c1-29-13-15(12-27-29)14-30-10-9-19-18-7-2-3-8-20(18)28-21(19)22(30)16-5-4-6-17(11-16)23(24,25)26/h2-8,11-13,22,28H,9-10,14H2,1H3
• InChIKey: XQJDXEXBPSALSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.31
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.58

JChem

• 摩尔折射率: 122.6468 cm^3
• 极化性: 42.263103 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.27156
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.621904
• LogD (pH = 7.4): 4.7851815
• Log P: 4.787716