4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 720518
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)C1CN(Cc2occc2)CCC1
• Canonical SMILES: Cc1nn(c(n1)C1CCCN(C1)Cc1ccco1)c1ccnc(c1)C
• InChI: InChI=1S/C19H23N5O/c1-14-11-17(7-8-20-14)24-19(21-15(2)22-24)16-5-3-9-23(12-16)13-18-6-4-10-25-18/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3
• InChIKey: DZJQHAIQILZYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{5-[1-(furan-2-ylmethyl)piperidin-3-yl]-3-methyl-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{5-[1-(2-furylmethyl)piperidin-3-yl]-3-methyl-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): -1.896449
• LogD (pH = 7.4): 0.64222306
• Log P: 2.363258
• 摩尔折射率: 97.6693 cm^3
• 极化性: 37.370995 Å^3
• 极化表面积: 59.98 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: 2.61
• LOG S: -2.88
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4