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

• ChemBase编号: 483593
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1c(ocn1)C(C)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1ncoc1C(C)C)C1CC1
• InChI: InChI=1S/C17H19N5O/c1-10(2)15-14(19-9-23-15)17-20-16(12-4-5-12)21-22(17)13-6-7-18-8-11(13)3/h6-10,12H,4-5H2,1-3H3
• InChIKey: ZOUZYADIXUQTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[5-(propan-2-yl)-1,3-oxazol-4-yl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(5-isopropyl-1,3-oxazol-4-yl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[3-cyclopropyl-5-(5-isopropyl-1,3-oxazol-4-yl)-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): 2.2710695
• LogD (pH = 7.4): 2.8775196
• Log P: 3.2573373
• 摩尔折射率: 98.086 cm^3
• 极化性: 33.815132 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.56
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4