2-methoxy-N-(1-{3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 576163
• 分子式: C27H29N5O3
• 平均质量: 471.55086
• 单一同位素质量: 471.22703981
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(n3ncc(c3)NC(=O)COC)ccc1)C2C(C)C
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H29N5O3/c1-17(2)26-25-22(21-9-4-5-10-23(21)30-25)11-12-31(26)27(34)18-7-6-8-20(13-18)32-15-19(14-28-32)29-24(33)16-35-3/h4-10,13-15,17,26,30H,11-12,16H2,1-3H3,(H,29,33)
• InChIKey: UGEDEQGJUMLAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(1-{3-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[1-(3-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)pyrazol-4-yl]-2-methoxyacetamide
• 别名: N-(1-{3-[(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.090917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5078306
• LogD (pH = 7.4): 3.5077565
• Log P: 3.5078406
• 摩尔折射率: 136.9085 cm^3
• 极化性: 52.767155 Å^3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.02
• LOG S: -6.58
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4