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

• ChemBase编号: 836694
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C19H18N4O4/c24-18(17-3-2-14(27-17)10-23-9-1-6-21-23)22-11-15(16(12-22)19(25)26)13-4-7-20-8-5-13/h1-9,15-16H,10-12H2,(H,25,26)/t15-,16+/m0/s1
• InChIKey: JQMSYFCQYYHRFB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9800808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9294474
• LogD (pH = 7.4): -2.5425014
• Log P: -0.6336568
• 摩尔折射率: 106.7508 cm^3
• 极化性: 35.96786 Å^3
• 极化表面积: 101.46 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: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.86
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5