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

• ChemBase编号: 425724
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(n(nc1c1ccncc1)CCC)C1(COC)CCC1
• Canonical SMILES: CCCn1nc(nc1C1(COC)CCC1)c1ccncc1
• InChI: InChI=1S/C16H22N4O/c1-3-11-20-15(16(12-21-2)7-4-8-16)18-14(19-20)13-5-9-17-10-6-13/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
• InChIKey: RBSIRXMFVFYCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8821056
• LogD (pH = 7.4): 2.8833008
• Log P: 2.883316
• 摩尔折射率: 104.1301 cm^3
• 极化性: 32.00736 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.18
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6