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

• ChemBase编号: 704153
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(on1)CC)c1ccccc1
• Canonical SMILES: CCc1onc(n1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C19H24N6O2/c1-2-18-21-16(23-27-18)13-24-19(26)25(15-6-4-3-5-7-15)17(22-24)12-14-8-10-20-11-9-14/h3-7,14,20H,2,8-13H2,1H3
• InChIKey: HIJBWDVSRIIVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.014111029
• LogD (pH = 7.4): 0.52722937
• Log P: 3.3410296
• 摩尔折射率: 101.5503 cm^3
• 极化性: 38.358894 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.26
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6