{1-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

• ChemBase编号: 666479
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc(nn1c1cnccc1)C1COCC1)C1(CC1)CO
• Canonical SMILES: OCC1(CC1)c1nc(nn1c1cccnc1)C1COCC1
• InChI: InChI=1S/C15H18N4O2/c20-10-15(4-5-15)14-17-13(11-3-7-21-9-11)18-19(14)12-2-1-6-16-8-12/h1-2,6,8,11,20H,3-5,7,9-10H2
• InChIKey: QZZGTYHDQLOHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol
• IUPAC传统名: {1-[5-(oxolan-3-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]cyclopropyl}methanol
• 别名: {1-[1-pyridin-3-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

理论计算性质

JChem

• Acid pKa: 14.790678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8014343
• LogD (pH = 7.4): 0.8842021
• Log P: 0.88539344
• 摩尔折射率: 78.1726 cm^3
• 极化性: 30.066637 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.16
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 4