2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 614795
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: n1(nc(nc1CCc1cc(no1)Cl)C1CC1)c1ncccc1C
• Canonical SMILES: Clc1noc(c1)CCc1nc(nn1c1ncccc1C)C1CC1
• InChI: InChI=1S/C16H16ClN5O/c1-10-3-2-8-18-16(10)22-14(19-15(20-22)11-4-5-11)7-6-12-9-13(17)21-23-12/h2-3,8-9,11H,4-7H2,1H3
• InChIKey: JXWPKVDHOZYIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 2-{5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9289489
• LogD (pH = 7.4): 3.9291837
• Log P: 3.9291868
• 摩尔折射率: 89.9184 cm^3
• 极化性: 32.556065 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5