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

• ChemBase编号: 438842
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3S/c1-13-7-8-19(28-13)17-11-18(23-22-17)20(25)24-9-3-6-16(12-24)14-4-2-5-15(10-14)21(26)27/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: IWOHQGFHSKFJEQ-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-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.041089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.487887
• LogD (pH = 7.4): 0.8117439
• Log P: 3.9582338
• 摩尔折射率: 109.1699 cm^3
• 极化性: 41.754066 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.45
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4