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

• ChemBase编号: 667887
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)cc(n[nH]1)c1cscc1
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C18H16N4O3S/c23-17(16-7-15(20-21-16)12-3-6-26-10-12)22-8-13(14(9-22)18(24)25)11-1-4-19-5-2-11/h1-7,10,13-14H,8-9H2,(H,20,21)(H,24,25)/t13-,14+/m0/s1
• InChIKey: OUNMEQYJEZZBKD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.64983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1955333
• LogD (pH = 7.4): -1.7589281
• Log P: 0.3501487
• 摩尔折射率: 96.4013 cm^3
• 极化性: 37.3033 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.83
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4