4-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]benzoic acid

• ChemBase编号: 649702
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H22N4O3/c1-14-10-22-19-18(11-23-25(19)12-14)20(26)24-8-2-3-16(13-24)9-15-4-6-17(7-5-15)21(27)28/h4-7,10-12,16H,2-3,8-9,13H2,1H3,(H,27,28)
• InChIKey: YXRRCFUUVBSYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 4-[(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methyl]benzoic acid
• 别名: 4-({1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0680604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4713361
• LogD (pH = 7.4): -0.20311388
• Log P: 2.915681
• 摩尔折射率: 116.2524 cm^3
• 极化性: 39.254395 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4