3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase编号: 667071
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1(nnc2c(c1=O)cccc2)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=c1n(nnc2c1cccc2)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H16N6O/c25-18-14-8-4-5-9-15(14)20-23-24(18)12-17-19-16(21-22-17)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,21,22)
• InChIKey: PZCFAAOCUULWPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC传统名: 3-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazin-4-one
• 别名: 3-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3-benzotriazin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.225861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3240767
• LogD (pH = 7.4): 4.2666554
• Log P: 4.325285
• 摩尔折射率: 98.8262 cm^3
• 极化性: 34.590374 Å^3
• 极化表面积: 86.6 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.67
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5