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

• ChemBase编号: 558799
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: c1(nc(nn1c1cc(ncc1)C)C1CC1)c1nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)c1nc(nn1c1ccnc(c1)C)C1CC1)C
• InChI: InChI=1S/C17H20N6S/c1-11-8-13(6-7-18-11)23-17(20-16(21-23)12-4-5-12)14-10-24-15(19-14)9-22(2)3/h6-8,10,12H,4-5,9H2,1-3H3
• InChIKey: HRXDLMDVDBTZBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40393043
• LogD (pH = 7.4): 1.8634611
• Log P: 2.639888
• 摩尔折射率: 105.8597 cm^3
• 极化性: 37.21554 Å^3
• 极化表面积: 59.73 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: 2.27
• LOG S: -2.61
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5