(3S,4R)-4-(2-methylphenyl)-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 615934
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)cc(n[nH]1)c1ncccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1C)c1[nH]nc(c1)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c1-13-6-2-3-7-14(13)15-11-25(12-16(15)21(27)28)20(26)19-10-18(23-24-19)17-8-4-5-9-22-17/h2-10,15-16H,11-12H2,1H3,(H,23,24)(H,27,28)/t15-,16+/m0/s1
• InChIKey: KWBMFPVCSCQVAP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-1-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methylphenyl)-1-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.092123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.071302
• LogD (pH = 7.4): -0.62638617
• Log P: 2.4933245
• 摩尔折射率: 103.9647 cm^3
• 极化性: 40.384396 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.85
• LOG S: -2.67
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4