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

• ChemBase编号: 727357
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)C)C(=O)CCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H26N4O/c1-14(2)21-20-17(16-6-4-5-7-18(16)23-20)10-11-25(21)19(26)9-8-15-12-22-24(3)13-15/h4-7,12-14,21,23H,8-11H2,1-3H3
• InChIKey: FWFPDQCIQQYMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC传统名: 1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-isopropyl-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.2850275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.210924
• LogD (pH = 7.4): 3.211026
• Log P: 3.2110274
• 摩尔折射率: 114.7862 cm^3
• 极化性: 40.76009 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: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.39
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4