4-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 571913
• 分子式: C22H20F2N4
• 平均质量: 378.4178064
• 单一同位素质量: 378.1656031
• SMILES: c12c(c3c([nH]2)cccc3)CCN(C1c1c(ccc(c1)F)F)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20F2N4/c1-27-12-14(11-25-27)13-28-9-8-17-16-4-2-3-5-20(16)26-21(17)22(28)18-10-15(23)6-7-19(18)24/h2-7,10-12,22,26H,8-9,13H2,1H3
• InChIKey: VMLUTCPFQQDZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methylpyrazole
• 别名: 1-(2,5-difluorophenyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

Provided by Chembridge

• LOG S: -5.39
• 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: 3.98

JChem

• 摩尔折射率: 117.1059 cm^3
• 极化性: 40.657566 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.269304
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1220136
• LogD (pH = 7.4): 4.1942677
• Log P: 4.1952715