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

• ChemBase编号: 386401
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(Cn2nc(nc2C)C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C18H29N7O2/c1-5-24-16(20-21-18(24)27)10-15-6-8-23(9-7-15)17(26)12(2)11-25-14(4)19-13(3)22-25/h12,15H,5-11H2,1-4H3,(H,21,27)
• InChIKey: ZNVILGCFKUHJBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4817241
• LogD (pH = 7.4): 1.4823447
• Log P: 1.4826753
• 摩尔折射率: 113.2989 cm^3
• 极化性: 38.4498 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.77
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 6