14-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,17-diazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one

• ChemBase编号: 360629
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C2c3c(NC(=O)C2)cc2Nc4c(CCc2c3)cccc4)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc1CCc3c(Nc1c2)cccc3
• InChI: InChI=1S/C21H21N5O/c1-2-26-21(22-12-23-26)16-10-20(27)25-19-11-18-14(9-15(16)19)8-7-13-5-3-4-6-17(13)24-18/h3-6,9,11-12,16,24H,2,7-8,10H2,1H3,(H,25,27)
• InChIKey: UACPHJRZRFOHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• IUPAC传统名: 14-(2-ethyl-1,2,4-triazol-3-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3,5,7,11,13(18)-hexaen-16-one
• 别名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1,3,4,6,7,12-hexahydro-2H-quino[7,6-b][1]benzazepin-2-one

理论计算性质

JChem

• Acid pKa: 13.903451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1601431
• LogD (pH = 7.4): 3.1602097
• Log P: 3.1602106
• 摩尔折射率: 117.8733 cm^3
• 极化性: 38.96705 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -5.33
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 2