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

• ChemBase编号: 345260
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cc(nn1C)C)CN(C)C
• InChI: InChI=1S/C18H29N7O/c1-6-25-16(12-22(3)4)19-20-17(25)14-7-9-24(10-8-14)18(26)15-11-13(2)21-23(15)5/h11,14H,6-10,12H2,1-5H3
• InChIKey: UNMPOZZBKRALCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]piperidin-4-yl}-4-ethyl-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): -1.3753512
• LogD (pH = 7.4): -0.3914518
• Log P: -0.34063795
• 摩尔折射率: 115.2251 cm^3
• 极化性: 38.180145 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: -0.92
• LOG S: -2.35
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5