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

• ChemBase编号: 507295
• 分子式: C21H20N4O
• 平均质量: 344.4097
• 单一同位素质量: 344.16371128
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1n[nH]cc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1n[nH]cc1
• InChI: InChI=1S/C21H20N4O/c26-16-5-3-4-14(12-16)21-20-18(17-6-1-2-7-19(17)23-20)9-11-25(21)13-15-8-10-22-24-15/h1-8,10,12,21,23,26H,9,11,13H2,(H,22,24)
• InChIKey: QJGSLCUCLZKJIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386051
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.4783983
• LogD (pH = 7.4): 3.5584676
• Log P: 3.5640981
• 摩尔折射率: 102.9158 cm^3
• 极化性: 40.24748 Å^3
• 极化表面积: 67.94 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: 3
• 质子供体: 3
• Log P: 3.01
• LOG S: -3.71
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3