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

• ChemBase编号: 745605
• 分子式: C17H27N7S
• 平均质量: 361.50818
• 单一同位素质量: 361.2048649
• SMILES: n1(c(nnc1C1CCN(c2sc(nn2)CC)CC1)CN(C)C)C1CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)c1nnc(n1C1CC1)CN(C)C
• InChI: InChI=1S/C17H27N7S/c1-4-15-19-21-17(25-15)23-9-7-12(8-10-23)16-20-18-14(11-22(2)3)24(16)13-5-6-13/h12-13H,4-11H2,1-3H3
• InChIKey: YHYZQUQXPIKIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-5-[1-(5-ethyl-1,3,4-thiadiazol-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): 0.28978473
• LogD (pH = 7.4): 1.3235936
• Log P: 1.3818353
• 摩尔折射率: 103.7442 cm^3
• 极化性: 37.70316 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.4
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6