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

• ChemBase编号: 771114
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1cccs1)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N3O3S/c1-23-18(19-8-4-10-28-19)12-17(22-23)20(25)24-9-3-7-16(13-24)14-5-2-6-15(11-14)21(26)27/h2,4-6,8,10-12,16H,3,7,9,13H2,1H3,(H,26,27)
• InChIKey: QZEDWJRFCDWKBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9658512
• LogD (pH = 7.4): 0.30094284
• Log P: 3.436049
• 摩尔折射率: 119.3296 cm^3
• 极化性: 41.74597 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 2.16
• LOG S: -3.93
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4