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

• ChemBase编号: 819398
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCO)CC)Cn1nccc1
• Canonical SMILES: OCCN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C15H24N6O/c1-2-21-14(12-20-7-3-6-16-20)17-18-15(21)13-4-8-19(9-5-13)10-11-22/h3,6-7,13,22H,2,4-5,8-12H2,1H3
• InChIKey: QLPUWWOJMAUEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-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-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanol
• 别名: 2-{4-[4-ethyl-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): -3.1408083
• LogD (pH = 7.4): -1.3718948
• Log P: -0.38010368
• 摩尔折射率: 98.1766 cm^3
• 极化性: 32.276787 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.92
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6