2-{3,5-dimethyl-4-[(1R,2R)-2-phenylcyclopropaneamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 790418
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1(nc(c(c1C)NC(=O)[C@H]1[C@@H](C1)c1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C17H19N3O3/c1-10-16(11(2)20(19-10)9-15(21)22)18-17(23)14-8-13(14)12-6-4-3-5-7-12/h3-7,13-14H,8-9H2,1-2H3,(H,18,23)(H,21,22)/t13-,14+/m0/s1
• InChIKey: GGMKQXXVOUCXRW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[(1R,2R)-2-phenylcyclopropaneamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[(1R,2R)-2-phenylcyclopropaneamido]pyrazol-1-yl}acetic acid
• 别名: [3,5-dimethyl-4-({[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}amino)-1H-pyrazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.7026587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22755253
• LogD (pH = 7.4): -1.6871433
• Log P: 1.3802354
• 摩尔折射率: 97.693 cm^3
• 极化性: 32.31041 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.86
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5