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

• ChemBase编号: 398598
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(O)ccc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C18H23N7O/c1-23-17(11-25-13-19-12-20-25)21-22-18(23)15-5-7-24(8-6-15)10-14-3-2-4-16(26)9-14/h2-4,9,12-13,15,26H,5-8,10-11H2,1H3
• InChIKey: VDFWIPFXYGFERM-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]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 3-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)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}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.45244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.948975
• LogD (pH = 7.4): -0.17969376
• Log P: 0.4779705
• 摩尔折射率: 112.9033 cm^3
• 极化性: 37.284225 Å^3
• 极化表面积: 84.89 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: 6
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.49
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5