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

• ChemBase编号: 679867
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(nc(n1)C1CC1)Cc1onc(c1)C)c1c(cncc1)C
• Canonical SMILES: Cc1noc(c1)Cc1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C16H17N5O/c1-10-9-17-6-5-14(10)21-15(8-13-7-11(2)20-22-13)18-16(19-21)12-3-4-12/h5-7,9,12H,3-4,8H2,1-2H3
• InChIKey: DPLIPEGMLVPIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 4-{3-cyclopropyl-5-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 4-{3-cyclopropyl-5-[(3-methylisoxazol-5-yl)methyl]-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): 1.377515
• LogD (pH = 7.4): 1.9131227
• Log P: 2.3716521
• 摩尔折射率: 83.5753 cm^3
• 极化性: 31.20811 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: 1.6
• LOG S: -2.72
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4