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

• ChemBase编号: 607998
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCO)C1CC1)Cn1nccc1
• Canonical SMILES: OCCN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C16H24N6O/c23-11-10-20-8-4-13(5-9-20)16-19-18-15(22(16)14-2-3-14)12-21-7-1-6-17-21/h1,6-7,13-14,23H,2-5,8-12H2
• InChIKey: SCZMEYJBBMIBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-cyclopropyl-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-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanol
• 别名: 2-{4-[4-cyclopropyl-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): -3.030134
• LogD (pH = 7.4): -1.2610595
• Log P: -0.2713471
• 摩尔折射率: 100.6392 cm^3
• 极化性: 33.39199 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: 0.04
• LOG S: -1.84
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 6