1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 387170
• 分子式: C26H28N4O
• 平均质量: 412.52672
• 单一同位素质量: 412.22631154
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)CCc1cn(nc1)C
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C26H28N4O/c1-3-18-8-11-20(12-9-18)26-25-22(21-6-4-5-7-23(21)28-25)14-15-30(26)24(31)13-10-19-16-27-29(2)17-19/h4-9,11-12,16-17,26,28H,3,10,13-15H2,1-2H3
• InChIKey: JXDBYORNLUUTHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(4-ethylphenyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.649084
• LogD (pH = 7.4): 4.649186
• Log P: 4.6491876
• 摩尔折射率: 135.2968 cm^3
• 极化性: 48.455647 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -7.04
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4