{3-propyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 386329
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N2CC(CO)(CCC2)CCC)cc(n[nH]1)c1cscc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C17H23N3O2S/c1-2-5-17(12-21)6-3-7-20(11-17)16(22)15-9-14(18-19-15)13-4-8-23-10-13/h4,8-10,21H,2-3,5-7,11-12H2,1H3,(H,18,19)
• InChIKey: UIOWOABAKZJLKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-propyl-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-propyl-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}methanol
• 别名: (3-propyl-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 9.241154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5105572
• LogD (pH = 7.4): 2.5045838
• Log P: 2.510647
• 摩尔折射率: 92.3531 cm^3
• 极化性: 36.051723 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.75
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5