2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

• ChemBase编号: 343918
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H23N5O/c1-15-13-16(2)28(26-15)14-21(29)27-12-10-18-17-7-3-4-8-19(17)25-22(18)23(27)20-9-5-6-11-24-20/h3-9,11,13,23,25H,10,12,14H2,1-2H3
• InChIKey: GJGRCPUHNHJYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
• 别名: 2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.144157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4257853
• LogD (pH = 7.4): 2.4336824
• Log P: 2.4337838
• 摩尔折射率: 122.9678 cm^3
• 极化性: 43.843357 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 1.96
• LOG S: -6.24
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3