2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-9-one

• ChemBase编号: 438546
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: n12c(nc(n2)Cc2nc(n[nH]2)CCc2ccccc2)[nH]c2c(c1=O)CCCC2
• Canonical SMILES: O=c1c2CCCCc2[nH]c2n1nc(n2)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21N7O/c28-19-14-8-4-5-9-15(14)21-20-23-18(26-27(19)20)12-17-22-16(24-25-17)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,21,23,26)(H,22,24,25)
• InChIKey: MPVITXNCBDROCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-9-one
• IUPAC传统名: 2-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-4H,5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-9-one
• 别名: 2-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-9(4H)-one

理论计算性质

JChem

• Acid pKa: 8.564802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.530253
• LogD (pH = 7.4): 4.502819
• Log P: 4.5307517
• 摩尔折射率: 109.3523 cm^3
• 极化性: 39.060223 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 3.06
• LOG S: -4.55
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5