1-methyl-4-{3-methyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 687711
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c1(c2sc(nc2C)C(C)C)n(nc(n1)C)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C16H25N5S/c1-10(2)16-17-11(3)14(22-16)15-18-12(4)19-21(15)13-6-8-20(5)9-7-13/h10,13H,6-9H2,1-5H3
• InChIKey: GWJYARBILLIASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-methyl-5-[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]-1-methylpiperidine
• 别名: 4-[5-(2-isopropyl-4-methyl-1,3-thiazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8791569
• LogD (pH = 7.4): 0.7992237
• Log P: 2.35133
• 摩尔折射率: 112.5387 cm^3
• 极化性: 35.046673 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.79
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3