N-[(3S,5S)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 459337
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(noc(c1)C)C(=O)N[C@H]1C[C@H](N(Cc2cn(nc2)CC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)CC)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C18H26N6O3/c1-4-19-18(26)16-7-14(21-17(25)15-6-12(3)27-22-15)11-23(16)9-13-8-20-24(5-2)10-13/h6,8,10,14,16H,4-5,7,9,11H2,1-3H3,(H,19,26)(H,21,25)/t14-,16-/m0/s1
• InChIKey: UCDPMMUXSZPLOZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.530698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5203839
• LogD (pH = 7.4): -0.07310822
• Log P: -0.06301226
• 摩尔折射率: 112.4005 cm^3
• 极化性: 37.738327 Å^3
• 极化表面积: 105.29 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: 6
• 质子供体: 2
• Log P: -1.66
• LOG S: -1.82
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 7