4-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-ethyl-1H-pyrazole

• ChemBase编号: 366941
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cn(nc1)CC)C2C1CCCCC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H28N4O/c1-2-26-15-17(14-24-26)23(28)27-13-12-19-18-10-6-7-11-20(18)25-21(19)22(27)16-8-4-3-5-9-16/h6-7,10-11,14-16,22,25H,2-5,8-9,12-13H2,1H3
• InChIKey: VDUPRNRAUDWRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-ethyl-1H-pyrazole
• IUPAC传统名: 4-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1-ethylpyrazole
• 别名: 1-cyclohexyl-2-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.0130687
• LogD (pH = 7.4): 4.013081
• Log P: 4.0130816
• 摩尔折射率: 122.8832 cm^3
• 极化性: 43.49993 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.284289
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 4.78
• LOG S: -6.46
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3