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

• ChemBase编号: 497603
• 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)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCc2c(C1c1cccc(c1)O)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H26N4O/c1-3-28-15-18(16(2)26-28)14-27-12-11-21-20-9-4-5-10-22(20)25-23(21)24(27)17-7-6-8-19(29)13-17/h4-10,13,15,24-25,29H,3,11-12,14H2,1-2H3
• InChIKey: QDTMIVJKAAYICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-ethyl-3-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-ethyl-3-methylpyrazol-4-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenol
• 别名: 3-{2-[(1-ethyl-3-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: 9.386206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6182914
• LogD (pH = 7.4): 4.0792365
• Log P: 4.0944805
• 摩尔折射率: 127.9941 cm^3
• 极化性: 45.618275 Å^3
• 极化表面积: 57.08 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: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.15
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 3