2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid

• ChemBase编号: 547693
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H18N4O3/c1-12-8-20-17-16(9-21-23(17)10-12)18(24)22-7-6-13(11-22)14-4-2-3-5-15(14)19(25)26/h2-5,8-10,13H,6-7,11H2,1H3,(H,25,26)
• InChIKey: CLQDRMILOKVFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• IUPAC传统名: 2-(1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)benzoic acid
• 别名: 2-{1-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8785293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40001342
• LogD (pH = 7.4): -1.1980761
• Log P: 2.0265436
• 摩尔折射率: 107.0504 cm^3
• 极化性: 35.584393 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.01
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 3