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

• ChemBase编号: 761553
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ncc[nH]2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C17H17N5O4/c1-9-2-3-14(26-9)12-6-13(21-20-12)16(23)22-7-10(11(8-22)17(24)25)15-18-4-5-19-15/h2-6,10-11H,7-8H2,1H3,(H,18,19)(H,20,21)(H,24,25)/t10-,11-/m1/s1
• InChIKey: YMLXELRUWYXNHW-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2615514
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1300728
• LogD (pH = 7.4): -2.0885737
• Log P: -1.0789812
• 摩尔折射率: 91.3221 cm^3
• 极化性: 35.042545 Å^3
• 极化表面积: 128.11 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: 6
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.38
• 极化表面积: 128.11 Å^2
• 可自由旋转的化学键: 4