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

• ChemBase编号: 747126
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C19H24N6O/c1-23-18(13-25-10-7-20-14-25)21-22-19(23)16-5-8-24(9-6-16)12-15-3-2-4-17(26)11-15/h2-4,7,10-11,14,16,26H,5-6,8-9,12-13H2,1H3
• InChIKey: AISZUJUXSTULKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.453835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.114904
• LogD (pH = 7.4): 0.117611535
• Log P: 0.8390575
• 摩尔折射率: 102.6773 cm^3
• 极化性: 38.159744 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -0.74
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5