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

• ChemBase编号: 634331
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN(C)C)CC)CC1)C1CC1
• Canonical SMILES: CCn1c(nnc1CN(C)C)C1CCN(CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C15H27N5O2S/c1-4-20-14(11-18(2)3)16-17-15(20)12-7-9-19(10-8-12)23(21,22)13-5-6-13/h12-13H,4-11H2,1-3H3
• InChIKey: ZJWYWDKFKWLURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(cyclopropanesulfonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(cyclopropanesulfonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({5-[1-(cyclopropylsulfonyl)piperidin-4-yl]-4-ethyl-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): -1.4436536
• LogD (pH = 7.4): -0.45987418
• Log P: -0.40906194
• 摩尔折射率: 92.242 cm^3
• 极化性: 35.538334 Å^3
• 极化表面积: 71.33 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: 0.63
• LOG S: -1.22
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5