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

• ChemBase编号: 626827
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cscc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)c1cscc1)C
• InChI: InChI=1S/C18H25N5OS/c1-21(2)11-16-19-20-17(23(16)15-3-4-15)13-5-8-22(9-6-13)18(24)14-7-10-25-12-14/h7,10,12-13,15H,3-6,8-9,11H2,1-2H3
• InChIKey: USLGFMCMGVSCJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03973694
• LogD (pH = 7.4): 1.0191239
• Log P: 1.0693293
• 摩尔折射率: 101.4211 cm^3
• 极化性: 37.619793 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5