6-methyl-8-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 666857
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c2c3c(nc4c2CCC4)onc3C)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1noc2c1c(c1[nH]nc(n1)CCc1ccccc1)c1c(n2)CCC1
• InChI: InChI=1S/C20H19N5O/c1-12-17-18(14-8-5-9-15(14)21-20(17)26-25-12)19-22-16(23-24-19)11-10-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,22,23,24)
• InChIKey: KNWIKIPIYIVSHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 6-methyl-8-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 3-methyl-4-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• Acid pKa: 8.013559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.184363
• LogD (pH = 7.4): 4.094033
• Log P: 4.1857047
• 摩尔折射率: 110.5827 cm^3
• 极化性: 37.999283 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.93
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4