3-{2-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol

• ChemBase编号: 518461
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cn(nc1)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H22N4O/c1-25-13-15(12-23-25)14-26-10-9-19-18-7-2-3-8-20(18)24-21(19)22(26)16-5-4-6-17(27)11-16/h2-8,11-13,22,24,27H,9-10,14H2,1H3
• InChIKey: OZTXXFCIKDYQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2209237
• LogD (pH = 7.4): 3.5940933
• Log P: 3.6063023
• 摩尔折射率: 118.654 cm^3
• 极化性: 42.0091 Å^3
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.51
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 3