4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(furan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 412520
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)NCc2occc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C16H23N5O3/c1-3-21-14(18-19(2)16(21)23)12-6-8-20(9-7-12)15(22)17-11-13-5-4-10-24-13/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,17,22)
• InChIKey: SIDOJCUFZCZPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• 别名: 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(2-furylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.597551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6326721
• LogD (pH = 7.4): 0.6326721
• Log P: 0.63267213
• 摩尔折射率: 88.282 cm^3
• 极化性: 33.330784 Å^3
• 极化表面积: 81.39 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: -0.8
• LOG S: -2.26
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 4