N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase编号: 474462
• 分子式: C17H23N7O3
• 平均质量: 373.40962
• 单一同位素质量: 373.18623763
• SMILES: N1(C(=O)Cn2nc(cc2)C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccc(n1)C)NC(=O)c1[nH]ccn1
• InChI: InChI=1S/C17H23N7O3/c1-3-18-16(26)13-8-12(21-17(27)15-19-5-6-20-15)9-24(13)14(25)10-23-7-4-11(2)22-23/h4-7,12-13H,3,8-10H2,1-2H3,(H,18,26)(H,19,20)(H,21,27)/t12-,13-/m0/s1
• InChIKey: MAZCBCYRTFYAPB-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(3-methylpyrazol-1-yl)acetyl]pyrrolidin-3-yl]-1H-imidazole-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(1H-imidazol-2-ylcarbonyl)amino]-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.860613
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8056295
• LogD (pH = 7.4): -1.8038236
• Log P: -1.8023362
• 摩尔折射率: 107.6132 cm^3
• 极化性: 36.53566 Å^3
• 极化表面积: 125.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.81
• LOG S: -2.54
• 极化表面积: 125.01 Å^2
• 可自由旋转的化学键: 6