3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 771340
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2oc3c(c2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-3-23-18(20-21(2)19(23)24)15-8-6-10-22(12-15)13-16-11-14-7-4-5-9-17(14)25-16/h4-5,7,9,11,15H,3,6,8,10,12-13H2,1-2H3
• InChIKey: AEUTVOIGTWBCFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1-benzofuran-2-ylmethyl)piperidin-3-yl]-4-ethyl-2-methyl-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): 0.14312238
• LogD (pH = 7.4): 1.914396
• Log P: 2.6904325
• 摩尔折射率: 96.6111 cm^3
• 极化性: 38.099224 Å^3
• 极化表面积: 52.29 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.61
• 极化表面积: 56.2 Å^2
• 可自由旋转的化学键: 4