5-(naphthalen-1-yl)-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase编号: 573374
• 分子式: C20H18N8O
• 平均质量: 386.40992
• 单一同位素质量: 386.16035724
• SMILES: c1(C(=O)N2CCN(c3nc(c4c5c(ccc4)cccc5)cnn3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H18N8O/c29-19(18-21-13-23-25-18)27-8-10-28(11-9-27)20-24-17(12-22-26-20)16-7-3-5-14-4-1-2-6-15(14)16/h1-7,12-13H,8-11H2,(H,21,23,25)
• InChIKey: ISMKMCWQQAANQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-yl)-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(naphthalen-1-yl)-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-1,2,4-triazine
• 别名: 5-(1-naphthyl)-3-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]-1,2,4-triazine

理论计算性质

JChem

• Acid pKa: 8.226199
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9404256
• LogD (pH = 7.4): 1.8820902
• Log P: 1.9412929
• 摩尔折射率: 111.6888 cm^3
• 极化性: 42.257797 Å^3
• 极化表面积: 103.79 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.61
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 3