(2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 563758
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cn1nccc1C)Cc1ncc[nH]1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)Cn1nccc1C
• InChI: InChI=1S/C17H25N7O2/c1-3-18-17(26)14-8-13(9-23(14)10-15-19-6-7-20-15)22-16(25)11-24-12(2)4-5-21-24/h4-7,13-14H,3,8-11H2,1-2H3,(H,18,26)(H,19,20)(H,22,25)/t13-,14+/m1/s1
• InChIKey: QOSPZGCXGXYZMX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-[2-(5-methylpyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(1H-imidazol-2-ylmethyl)-4-{[(5-methyl-1H-pyrazol-1-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.613928
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0594387
• LogD (pH = 7.4): -1.4218459
• Log P: -1.3951191
• 摩尔折射率: 107.6921 cm^3
• 极化性: 36.982822 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.14
• LOG S: -2.16
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7