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

• ChemBase编号: 313444
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)C2ON=C(C2)C(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)C2ON=C(C2)C(C)C)nn(c1=O)C
• InChI: InChI=1S/C18H29N5O3/c1-5-23-16(19-21(4)18(23)25)10-13-6-8-22(9-7-13)17(24)15-11-14(12(2)3)20-26-15/h12-13,15H,5-11H2,1-4H3
• InChIKey: AZEIOLYMWQLQCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383249
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7258705
• LogD (pH = 7.4): 1.7351729
• Log P: 1.7352928
• 摩尔折射率: 97.3069 cm^3
• 极化性: 37.4544 Å^3
• 极化表面积: 77.81 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.67
• 极化表面积: 81.72 Å^2
• 可自由旋转的化学键: 5