3-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 412614
• 分子式: C16H25N7O3
• 平均质量: 363.4148
• 单一同位素质量: 363.2018877
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(C(=O)N(C)C)on1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C16H25N7O3/c1-4-22-13(9-11-5-7-17-8-6-11)19-23(16(22)25)10-12-18-14(26-20-12)15(24)21(2)3/h11,17H,4-10H2,1-3H3
• InChIKey: MHVHPOFDQOOUNV-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]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[4-ethyl-5-oxo-3-(4-piperidinylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5296412
• LogD (pH = 7.4): -1.9883009
• Log P: 0.8254996
• 摩尔折射率: 95.8027 cm^3
• 极化性: 35.501305 Å^3
• 极化表面积: 107.17 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: 7
• 质子供体: 1
• Log P: -1.92
• LOG S: -1.52
• 极化表面积: 111.08 Å^2
• 可自由旋转的化学键: 6