3-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methylpropanamide

• ChemBase编号: 612480
• 分子式: C14H25N5O2
• 平均质量: 295.3806
• 单一同位素质量: 295.20082507
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCC(=O)NC)CC
• Canonical SMILES: CNC(=O)CCn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C14H25N5O2/c1-3-18-12(10-11-4-7-16-8-5-11)17-19(14(18)21)9-6-13(20)15-2/h11,16H,3-10H2,1-2H3,(H,15,20)
• InChIKey: KZFOLOWINUENDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methylpropanamide
• IUPAC传统名: 3-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-methylpropanamide
• 别名: 3-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.763705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5633526
• LogD (pH = 7.4): -3.1063602
• Log P: -0.33178946
• 摩尔折射率: 80.2172 cm^3
• 极化性: 30.900366 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.61
• 极化表面积: 80.95 Å^2
• 可自由旋转的化学键: 6