2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]naphthalen-1-ol

• ChemBase编号: 664302
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2CCN(Cc3nnc[nH]3)CC2)c(c2c(cc1)cccc2)O
• Canonical SMILES: O=C(c1ccc2c(c1O)cccc2)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C18H19N5O2/c24-17-14-4-2-1-3-13(14)5-6-15(17)18(25)23-9-7-22(8-10-23)11-16-19-12-20-21-16/h1-6,12,24H,7-11H2,(H,19,20,21)
• InChIKey: JXFZAARNLZUQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]naphthalen-1-ol
• IUPAC传统名: 2-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]naphthalen-1-ol
• 别名: 2-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}-1-naphthol

理论计算性质

JChem

• Acid pKa: 7.7799573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1298138
• LogD (pH = 7.4): 1.02159
• Log P: 1.1729871
• 摩尔折射率: 96.5216 cm^3
• 极化性: 36.802483 Å^3
• 极化表面积: 85.35 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.04
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3