(3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 852740
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ncc[nH]2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1[nH]ccn1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C17H18N6O3/c1-22-6-2-3-14(22)12-7-13(21-20-12)16(24)23-8-10(11(9-23)17(25)26)15-18-4-5-19-15/h2-7,10-11H,8-9H2,1H3,(H,18,19)(H,20,21)(H,25,26)/t10-,11-/m1/s1
• InChIKey: AGYQQPMVWVUFLG-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(1H-imidazol-2-yl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.710193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2121637
• LogD (pH = 7.4): -2.1444464
• Log P: -1.1728995
• 摩尔折射率: 93.3145 cm^3
• 极化性: 35.829662 Å^3
• 极化表面积: 119.9 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: 3
• Log P: -1.47
• LOG S: -1.84
• 极化表面积: 119.9 Å^2
• 可自由旋转的化学键: 4