(3S,4R)-4-(3-methylthiophen-2-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 677421
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cc(n[nH]1)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-10(2)13-8-14(19-18-13)17(22)20-6-4-12(15(21)9-20)16-11(3)5-7-23-16/h5,7-8,10,12,15,21H,4,6,9H2,1-3H3,(H,18,19)/t12-,15-/m1/s1
• InChIKey: NVIMABKGXMJTDH-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methylthiophen-2-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.720444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5707316
• LogD (pH = 7.4): 2.5688357
• Log P: 2.5708578
• 摩尔折射率: 92.344 cm^3
• 极化性: 34.55311 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.56
• LOG S: -3.81
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3