3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol

• ChemBase编号: 706732
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2cc(O)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H21N7O2/c1-23-16(10-25-12-19-11-20-25)21-22-17(23)13-5-7-24(8-6-13)18(27)14-3-2-4-15(26)9-14/h2-4,9,11-13,26H,5-8,10H2,1H3
• InChIKey: XRJOPJJWVXTLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• IUPAC传统名: 3-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}phenol
• 别名: 3-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)phenol

理论计算性质

JChem

• Acid pKa: 8.818413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.043593008
• LogD (pH = 7.4): 0.028013252
• Log P: 0.044174194
• 摩尔折射率: 113.2324 cm^3
• 极化性: 36.879253 Å^3
• 极化表面积: 101.96 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: 1
• Log P: -0.94
• LOG S: -1.81
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4