4-benzyl-1-methyl-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 329425
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2oc(cc2)C)CC1)C)Cc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-8-9-19(27-16)15-24-12-10-18(11-13-24)20-22-23(2)21(26)25(20)14-17-6-4-3-5-7-17/h3-9,18H,10-15H2,1-2H3
• InChIKey: MPDFSFWUWUXFSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-{1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13392398
• LogD (pH = 7.4): 1.866617
• Log P: 3.0828738
• 摩尔折射率: 105.4511 cm^3
• 极化性: 40.10319 Å^3
• 极化表面积: 52.29 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: 0
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 5