(2S,4S)-N-ethyl-1-(3-ethyl-1H-pyrazole-5-carbonyl)-4-(furan-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 769188
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)c2[nH]nc(c2)CC)[C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1[nH]nc(c1)CC)NC(=O)c1ccco1
• InChI: InChI=1S/C18H23N5O4/c1-3-11-8-13(22-21-11)18(26)23-10-12(9-14(23)16(24)19-4-2)20-17(25)15-6-5-7-27-15/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,22)/t12-,14-/m0/s1
• InChIKey: GQIUJHKAXPBRLO-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(3-ethyl-1H-pyrazole-5-carbonyl)-4-(furan-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(5-ethyl-2H-pyrazole-3-carbonyl)-4-(furan-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]-4-(2-furoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.770336
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.32485256
• LogD (pH = 7.4): -0.32650745
• Log P: -0.32470387
• 摩尔折射率: 98.0321 cm^3
• 极化性: 36.380547 Å^3
• 极化表面积: 120.33 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: -1.54
• LOG S: -1.92
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6