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

• ChemBase编号: 691312
• 分子式: C14H25N5O2S
• 平均质量: 327.4456
• 单一同位素质量: 327.17289607
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H25N5O2S/c1-17(2)10-13-15-16-14(19(13)12-4-5-12)11-6-8-18(9-7-11)22(3,20)21/h11-12H,4-10H2,1-3H3
• InChIKey: PGJUMGJBUZLILU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0998394
• LogD (pH = 7.4): -1.1204536
• Log P: -1.0702484
• 摩尔折射率: 87.2458 cm^3
• 极化性: 33.70514 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -1.64
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4