3-methyl-2-{1-[4-(3-methyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine

• ChemBase编号: 346344
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c1(c2oc3c(c2C)cccc3)nnn(c1)C(c1ncccc1C)C
• Canonical SMILES: Cc1c(oc2c1cccc2)c1nnn(c1)C(c1ncccc1C)C
• InChI: InChI=1S/C19H18N4O/c1-12-7-6-10-20-18(12)14(3)23-11-16(21-22-23)19-13(2)15-8-4-5-9-17(15)24-19/h4-11,14H,1-3H3
• InChIKey: FKIDUGSRBHHPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{1-[4-(3-methyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine
• IUPAC传统名: 3-methyl-2-{1-[4-(3-methyl-1-benzofuran-2-yl)-1,2,3-triazol-1-yl]ethyl}pyridine
• 别名: 3-methyl-2-{1-[4-(3-methyl-1-benzofuran-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2172394
• LogD (pH = 7.4): 4.314898
• Log P: 4.31631
• 摩尔折射率: 103.311 cm^3
• 极化性: 37.479744 Å^3
• 极化表面积: 56.74 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: 3.52
• LOG S: -3.23
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3