4-{4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}quinazoline

• ChemBase编号: 463526
• 分子式: C26H23N7O
• 平均质量: 449.50712
• 单一同位素质量: 449.19640839
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(c2c3c(ncn2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C26H23N7O/c34-26(24-17-33(30-29-24)16-20-8-5-7-19-6-1-2-9-21(19)20)32-14-12-31(13-15-32)25-22-10-3-4-11-23(22)27-18-28-25/h1-11,17-18H,12-16H2
• InChIKey: WAEPZYXDCFCGNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-1-yl}quinazoline
• IUPAC传统名: 4-{4-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazin-1-yl}quinazoline
• 别名: 4-(4-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.1360607
• LogD (pH = 7.4): 4.201631
• Log P: 4.2025366
• 摩尔折射率: 142.4856 cm^3
• 极化性: 51.068687 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -5.52
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4