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

• ChemBase编号: 464506
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCc2nc[nH]c2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCc2c[nH]cn2)nn(c1=O)C
• InChI: InChI=1S/C17H26N6O2/c1-3-23-15(20-21(2)17(23)25)10-13-6-8-22(9-7-13)16(24)5-4-14-11-18-12-19-14/h11-13H,3-10H2,1-2H3,(H,18,19)
• InChIKey: RIHNFIDTKOZINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[3-(1H-imidazol-4-yl)propanoyl]piperidin-4-yl}methyl)-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[3-(1H-imidazol-4-yl)propanoyl]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: 13.112269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61512345
• LogD (pH = 7.4): 0.12690866
• Log P: 0.18077774
• 摩尔折射率: 94.1341 cm^3
• 极化性: 35.792454 Å^3
• 极化表面积: 84.9 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: 1
• Log P: -0.79
• LOG S: -2.36
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 6