(2S,4R)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[3-(4-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 856354
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCn1ncc(c1)C)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)CCn1ncc(c1)C
• InChI: InChI=1S/C18H27N7O2/c1-3-20-18(27)16-6-14(10-24(16)11-15-8-19-12-21-15)23-17(26)4-5-25-9-13(2)7-22-25/h7-9,12,14,16H,3-6,10-11H2,1-2H3,(H,19,21)(H,20,27)(H,23,26)/t14-,16+/m1/s1
• InChIKey: MMMUTYAVERHYBL-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[3-(4-methyl-1H-pyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-[3-(4-methylpyrazol-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-{[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904429
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5868268
• LogD (pH = 7.4): -0.86886513
• Log P: -0.83594084
• 摩尔折射率: 112.4338 cm^3
• 极化性: 38.817482 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.79
• LOG S: -1.7
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 8