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

• ChemBase编号: 780509
• 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)c2nn(cc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccn(n1)C)CN(C)C
• InChI: InChI=1S/C17H27N7O/c1-5-24-15(12-21(2)3)18-19-16(24)13-6-10-23(11-7-13)17(25)14-8-9-22(4)20-14/h8-9,13H,5-7,10-12H2,1-4H3
• InChIKey: DSGZDBOFGLTJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(1-methyl-1H-pyrazol-3-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): -1.040753
• LogD (pH = 7.4): -0.056971285
• Log P: -0.006158913
• 摩尔折射率: 110.3841 cm^3
• 极化性: 36.425007 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: -1.38
• LOG S: -1.85
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5