3-{1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}pyridine

• ChemBase编号: 736697
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H20N4OS/c1-13-7-8-18(25-13)15-11-16(22-21-15)19(24)23-10-3-2-6-17(23)14-5-4-9-20-12-14/h4-5,7-9,11-12,17H,2-3,6,10H2,1H3,(H,21,22)
• InChIKey: OXACMOPQEDRWJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.956217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.299703
• LogD (pH = 7.4): 3.3558815
• Log P: 3.3684418
• 摩尔折射率: 99.473 cm^3
• 极化性: 38.521595 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: 1.61
• LOG S: -1.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3