(3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 373543
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H19N5O3/c25-18(14-4-1-3-13(9-14)10-24-8-2-5-22-24)23-11-15(16(12-23)19(26)27)17-20-6-7-21-17/h1-9,15-16H,10-12H2,(H,20,21)(H,26,27)/t15-,16-/m1/s1
• InChIKey: OBJLQSPAEAXPJR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(1H-imidazol-2-yl)-1-[3-(pyrazol-1-ylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.825497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5351044
• LogD (pH = 7.4): -1.4638554
• Log P: -0.4941251
• 摩尔折射率: 108.9684 cm^3
• 极化性: 36.771996 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.45
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5