2-{3-cyclopropyl-5-[1-(methoxymethyl)cyclobutyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 663715
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1(c(nc(n1)C1CC1)C1(COC)CCC1)c1ncccc1
• Canonical SMILES: COCC1(CCC1)c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C16H20N4O/c1-21-11-16(8-4-9-16)15-18-14(12-6-7-12)19-20(15)13-5-2-3-10-17-13/h2-3,5,10,12H,4,6-9,11H2,1H3
• InChIKey: AGKFLMKZQLQNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 81.2418 cm^3
• 极化性: 30.607922 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1900568
• LogD (pH = 7.4): 3.1901307
• Log P: 3.1901317

Provided by Chembridge

• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.6