({4-ethyl-5-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 781851
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(nc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnn(c1)C)CN(C)C
• InChI: InChI=1S/C17H27N7O/c1-5-24-15(12-21(2)3)19-20-16(24)13-6-8-23(9-7-13)17(25)14-10-18-22(4)11-14/h10-11,13H,5-9,12H2,1-4H3
• InChIKey: KZCJTPUAKWFEAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4266157
• LogD (pH = 7.4): -0.44282177
• Log P: -0.39200923
• 摩尔折射率: 110.7561 cm^3
• 极化性: 36.420994 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.38
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5