4-ethyl-3-{1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 688432
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2CC(c3n(c(=O)[nH]n3)CC)CCC2)cc(oc1C)C(C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C18H26N4O3/c1-5-22-16(19-20-18(22)24)13-7-6-8-21(10-13)17(23)14-9-15(11(2)3)25-12(14)4/h9,11,13H,5-8,10H2,1-4H3,(H,20,24)
• InChIKey: WICFGZLUCWSQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(5-isopropyl-2-methylfuran-3-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(5-isopropyl-2-methyl-3-furoyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1710815
• LogD (pH = 7.4): 2.1703491
• Log P: 2.171091
• 摩尔折射率: 95.1333 cm^3
• 极化性: 35.487625 Å^3
• 极化表面积: 78.15 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: 1
• Log P: 1.11
• LOG S: -2.67
• 极化表面积: 84.13 Å^2
• 可自由旋转的化学键: 4