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

• ChemBase编号: 615005
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)c1c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1c1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C16H17N5O2/c1-10-12(9-22-2)14(20-23-10)16-18-15(11-6-7-11)19-21(16)13-5-3-4-8-17-13/h3-5,8,11H,6-7,9H2,1-2H3
• InChIKey: KELVAWCDALCCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-cyclopropyl-5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-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): 2.8147345
• LogD (pH = 7.4): 2.8147724
• Log P: 2.8147728
• 摩尔折射率: 96.6624 cm^3
• 极化性: 32.102764 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.43
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5