3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]-2-ethyl-6-methylpyridine

• ChemBase编号: 671028
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(n[nH]c1COc1c(nc(cc1)C)CC)C1CC1
• Canonical SMILES: CCc1nc(C)ccc1OCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H18N4O/c1-3-11-12(7-4-9(2)15-11)19-8-13-16-14(18-17-13)10-5-6-10/h4,7,10H,3,5-6,8H2,1-2H3,(H,16,17,18)
• InChIKey: XFYTWIBIBUHTGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]-2-ethyl-6-methylpyridine
• IUPAC传统名: 3-[(5-cyclopropyl-2H-1,2,4-triazol-3-yl)methoxy]-2-ethyl-6-methylpyridine
• 别名: 3-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methoxy]-2-ethyl-6-methylpyridine

理论计算性质

JChem

• Acid pKa: 8.789823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7556863
• LogD (pH = 7.4): 2.343114
• Log P: 2.3775675
• 摩尔折射率: 72.9989 cm^3
• 极化性: 27.559803 Å^3
• 极化表面积: 63.69 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.37
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5