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

• ChemBase编号: 581121
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: c1(C(=O)N2CCC(c3n(c(nn3)CN(C)C)CC)CC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnn(c1C)CC)CN(C)C
• InChI: InChI=1S/C19H31N7O/c1-6-25-17(13-23(4)5)21-22-18(25)15-8-10-24(11-9-15)19(27)16-12-20-26(7-2)14(16)3/h12,15H,6-11,13H2,1-5H3
• InChIKey: BKYMLPHMZCNZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(1-ethyl-5-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-ethyl-5-methylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(1-ethyl-5-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): -0.87027687
• LogD (pH = 7.4): 0.11354713
• Log P: 0.16436005
• 摩尔折射率: 120.6544 cm^3
• 极化性: 40.016747 Å^3
• 极化表面积: 72.08 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: 0
• Log P: 0.23
• LOG S: -3.43
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6