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

• ChemBase编号: 322174
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(O)ccc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)Cn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-2-26-19(15-25-10-4-9-21-25)22-23-20(26)17-7-11-24(12-8-17)14-16-5-3-6-18(27)13-16/h3-6,9-10,13,17,27H,2,7-8,11-12,14-15H2,1H3
• InChIKey: CTFHSBMKBUCAHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.5213846
• 摩尔折射率: 118.4778 cm^3
• 极化性: 39.99347 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.452393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9050521
• LogD (pH = 7.4): 0.86413854

Provided by Chembridge

• Log P: 1.55
• LOG S: -1.61
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1