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

• ChemBase编号: 352469
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cnc(cn1)C)CN(C)C
• InChI: InChI=1S/C18H27N7O/c1-5-25-16(12-23(3)4)21-22-17(25)14-6-8-24(9-7-14)18(26)15-11-19-13(2)10-20-15/h10-11,14H,5-9,12H2,1-4H3
• InChIKey: XVSZWJPNXYJAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(4-ethyl-5-{1-[(5-methylpyrazin-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7725879
• LogD (pH = 7.4): -0.788806
• Log P: -0.73799366
• 摩尔折射率: 101.7584 cm^3
• 极化性: 37.821728 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.92
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5