3-[1-({10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 849969
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1c2Cc3c(OCc2ncn1)cccc3)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H16N6O2/c1-9(14-20-16(23)22-21-14)19-15-11-6-10-4-2-3-5-13(10)24-7-12(11)17-8-18-15/h2-5,8-9H,6-7H2,1H3,(H,17,18,19)(H2,20,21,22,23)
• InChIKey: UAYSFFHDIDSKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(1-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-ylamino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[1-(5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-ylamino)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.383428
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5868248
• LogD (pH = 7.4): 1.5543957
• Log P: 1.5940279
• 摩尔折射率: 88.5628 cm^3
• 极化性: 32.572678 Å^3
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.5
• LOG S: -1.99
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 3