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

• ChemBase编号: 503814
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCO)C)Cn1nccc1
• Canonical SMILES: OCCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C14H22N6O/c1-18-13(11-20-6-2-5-15-20)16-17-14(18)12-3-7-19(8-4-12)9-10-21/h2,5-6,12,21H,3-4,7-11H2,1H3
• InChIKey: IEVSRIIBMLGVCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.499243
• LogD (pH = 7.4): -1.7304676
• Log P: -0.73691165
• 摩尔折射率: 93.428 cm^3
• 极化性: 30.441357 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: 0.06
• LOG S: -1.67
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5