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

• ChemBase编号: 506593
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1n[nH]c(c1)C(C)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C24H26N4O/c1-15(2)22-13-17(26-27-22)14-28-11-10-20-19-8-3-4-9-21(19)25-23(20)24(28)16-6-5-7-18(29)12-16/h3-9,12-13,15,24-25,29H,10-11,14H2,1-2H3,(H,26,27)
• InChIKey: HSSJIGGWBGVLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)phenol
• IUPAC传统名: 3-{2-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• 别名: 3-{2-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.386049
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.5735707
• LogD (pH = 7.4): 4.6456475
• Log P: 4.6511545
• 摩尔折射率: 117.0611 cm^3
• 极化性: 45.70338 Å^3
• 极化表面积: 67.94 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: 3
• Log P: 4.21
• LOG S: -5.26
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3