4-[3-cyclopropyl-5-(2,3-dihydro-1-benzofuran-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

• ChemBase编号: 502779
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)C1Oc2c(C1)cccc2
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1Cc2c(O1)cccc2)C1CC1
• InChI: InChI=1S/C19H18N4O/c1-12-10-15(8-9-20-12)23-19(21-18(22-23)13-6-7-13)17-11-14-4-2-3-5-16(14)24-17/h2-5,8-10,13,17H,6-7,11H2,1H3
• InChIKey: UOHWIDRHTFJSET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9396576
• LogD (pH = 7.4): 2.7757595
• Log P: 3.4216316
• 摩尔折射率: 91.5097 cm^3
• 极化性: 35.246075 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.37
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3