1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 441090
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)CCCn1ncnc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C21H27N5O/c1-15(2)12-19-21-17(16-6-3-4-7-18(16)24-21)9-11-26(19)20(27)8-5-10-25-14-22-13-23-25/h3-4,6-7,13-15,19,24H,5,8-12H2,1-2H3
• InChIKey: XFCJSGTXOURBTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-isobutyl-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.290765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8122177
• LogD (pH = 7.4): 2.81246
• Log P: 2.8124628
• 摩尔折射率: 118.2687 cm^3
• 极化性: 41.78889 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.97
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5