4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 525052
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c12c(N3CCN(C(=O)c4nc[nH]n4)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H19N7O2/c27-19(17-21-12-23-24-17)26-7-5-25(6-8-26)18-14-9-13-3-1-2-4-16(13)28-10-15(14)20-11-22-18/h1-4,11-12H,5-10H2,(H,21,23,24)
• InChIKey: MKJBPZTWEVMOHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.226212
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7821261
• LogD (pH = 7.4): 1.7297207
• Log P: 1.7889993
• 摩尔折射率: 105.2114 cm^3
• 极化性: 37.878925 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -3.99
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 2