1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 411680
• 分子式: C26H26F2N4O
• 平均质量: 448.5076464
• 单一同位素质量: 448.20746791
• SMILES: c12C(N(C(=O)CCc3c(n(nc3C)C)C)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1c(C)nn(c1C)C)F
• InChI: InChI=1S/C26H26F2N4O/c1-15-18(16(2)31(3)30-15)9-11-24(33)32-13-12-20-19-6-4-5-7-23(19)29-25(20)26(32)21-14-17(27)8-10-22(21)28/h4-8,10,14,26,29H,9,11-13H2,1-3H3
• InChIKey: GVDLIUOLAXIVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 1-(2,5-difluorophenyl)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.305012
• LogD (pH = 7.4): 4.307501
• Log P: 4.307533
• 摩尔折射率: 135.8286 cm^3
• 极化性: 47.631725 Å^3
• 极化表面积: 53.92 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: 2.9
• LOG S: -7.88
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4