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

• ChemBase编号: 532558
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CO)CC1)CC)Cn1nccc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-2-21-13(10-20-7-3-6-16-20)17-18-15(21)12-4-8-19(9-5-12)14(23)11-22/h3,6-7,12,22H,2,4-5,8-11H2,1H3
• InChIKey: BFYWZDKBYMTBRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2806368
• LogD (pH = 7.4): -1.2803591
• Log P: -1.2803553
• 摩尔折射率: 97.8577 cm^3
• 极化性: 32.085625 Å^3
• 极化表面积: 89.07 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: -0.53
• LOG S: -2.38
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5