N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 641238
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(cn(nc1)C(C)C)C(=O)N[C@@H]1C[C@H](N(Cc2nc[nH]c2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C18H27N7O2/c1-4-20-18(27)16-5-14(9-24(16)10-15-7-19-11-21-15)23-17(26)13-6-22-25(8-13)12(2)3/h6-8,11-12,14,16H,4-5,9-10H2,1-3H3,(H,19,21)(H,20,27)(H,23,26)/t14-,16+/m1/s1
• InChIKey: FRNUWTACEUUZLI-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-1-isopropylpyrazole-4-carboxamide
• 别名: (4R)-N-ethyl-1-(1H-imidazol-4-ylmethyl)-4-{[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.806113
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3445845
• LogD (pH = 7.4): -0.6640282
• Log P: -0.6333924
• 摩尔折射率: 113.0322 cm^3
• 极化性: 38.60984 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: -1.59
• LOG S: -1.88
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 7