1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 739378
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(nc(s1)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C16H22N4OS/c1-4-12-9-17-19-14(12)13-5-7-20(8-6-13)16(21)15-10(2)18-11(3)22-15/h9,13H,4-8H2,1-3H3,(H,17,19)
• InChIKey: ZOQJHZFBXGPUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-4-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6920887
• LogD (pH = 7.4): 1.6923131
• Log P: 1.6923159
• 摩尔折射率: 89.0242 cm^3
• 极化性: 32.98731 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3