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

• ChemBase编号: 338721
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nccnc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cnccn1)C
• InChI: InChI=1S/C18H25N7O/c1-23(2)12-16-21-22-17(25(16)14-3-4-14)13-5-9-24(10-6-13)18(26)15-11-19-7-8-20-15/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3
• InChIKey: JQFSHZXSPJUEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(pyrazine-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(pyrazin-2-ylcarbonyl)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): -1.7901998
• LogD (pH = 7.4): -0.8108126
• Log P: -0.76060724
• 摩尔折射率: 99.6295 cm^3
• 极化性: 37.175545 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: -1.25
• LOG S: -2.03
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5