dimethyl({4-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)amine

• ChemBase编号: 431695
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1nc(sc1)CN(C)C
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)c1csc(n1)CN(C)C)C
• InChI: InChI=1S/C17H22N6S/c1-12(2)9-14-20-17(13-11-24-16(19-13)10-22(3)4)23(21-14)15-7-5-6-8-18-15/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: XTABDKIPVHXHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-yl}methyl)amine
• IUPAC传统名: dimethyl({4-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1,3-thiazol-2-yl}methyl)amine
• 别名: 1-[4-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazol-2-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1685596
• LogD (pH = 7.4): 3.5670485
• Log P: 3.7274783
• 摩尔折射率: 107.959 cm^3
• 极化性: 37.35649 Å^3
• 极化表面积: 59.73 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: 2.78
• LOG S: -3.06
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6