3-{[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}benzoic acid

• ChemBase编号: 729602
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-3-5-18-14-19(23(2)22-18)20(25)24-10-8-15(9-11-24)12-16-6-4-7-17(13-16)21(26)27/h4,6-7,13-15H,3,5,8-12H2,1-2H3,(H,26,27)
• InChIKey: RXTORSOZKXKXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]methyl}benzoic acid
• 别名: 3-({1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0718956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.825937
• LogD (pH = 7.4): 0.1510484
• Log P: 3.268915
• 摩尔折射率: 116.1729 cm^3
• 极化性: 39.35596 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6