({4-cyclopropyl-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 859495
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2nc(cnc2C)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C19H29N7/c1-13-11-20-14(2)18(21-13)25-9-7-15(8-10-25)19-23-22-17(12-24(3)4)26(19)16-5-6-16/h11,15-16H,5-10,12H2,1-4H3
• InChIKey: DCCGUTMSKBMMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5718346
• LogD (pH = 7.4): 0.46254268
• Log P: 0.5207917
• 摩尔折射率: 105.0548 cm^3
• 极化性: 38.90272 Å^3
• 极化表面积: 62.97 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: 1.07
• LOG S: -1.7
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5