1-[1-(2-methylphenyl)-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: 645278
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c12C(N(C(=O)CCCn3ncnc3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)CCCn1cncn1
• InChI: InChI=1S/C24H25N5O/c1-17-7-2-3-8-18(17)24-23-20(19-9-4-5-10-21(19)27-23)12-14-29(24)22(30)11-6-13-28-16-25-15-26-28/h2-5,7-10,15-16,24,27H,6,11-14H2,1H3
• InChIKey: FCGWDWYREYKFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-methylphenyl)-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-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-(2-methylphenyl)-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: 15.180091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4391942
• LogD (pH = 7.4): 3.4394362
• Log P: 3.4394393
• 摩尔折射率: 129.5003 cm^3
• 极化性: 45.7893 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.75
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5