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

• ChemBase编号: 678538
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(c(nn1)C1CN(Cc2cc(O)ccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H24N6O/c1-23-18(14-25-10-4-8-20-25)21-22-19(23)16-6-3-9-24(13-16)12-15-5-2-7-17(26)11-15/h2,4-5,7-8,10-11,16,26H,3,6,9,12-14H2,1H3
• InChIKey: HWTFAPXGMIEXCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4777155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3053579
• LogD (pH = 7.4): 0.44823793
• Log P: 1.2751023
• 摩尔折射率: 113.5752 cm^3
• 极化性: 38.15323 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: 1.12
• LOG S: -1.14
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5