2-{3-cyclopropyl-5-[(oxolan-2-ylmethoxy)methyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 522512
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(nc(nc1COCC1OCCC1)C1CC1)c1ncccc1
• Canonical SMILES: C1COC(C1)COCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C16H20N4O2/c1-2-8-17-14(5-1)20-15(18-16(19-20)12-6-7-12)11-21-10-13-4-3-9-22-13/h1-2,5,8,12-13H,3-4,6-7,9-11H2
• InChIKey: MECNITWQNHGLMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.239659
• LogD (pH = 7.4): 2.2396882
• Log P: 2.2396886
• 摩尔折射率: 82.9228 cm^3
• 极化性: 31.394165 Å^3
• 极化表面积: 62.06 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: 0
• Log P: 1.32
• LOG S: -2.52
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6