1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 651719
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)c2cocc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2nn(cc2)CC)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccoc1)NC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C18H23N5O4/c1-3-19-17(25)15-9-13(10-23(15)18(26)12-6-8-27-11-12)20-16(24)14-5-7-22(4-2)21-14/h5-8,11,13,15H,3-4,9-10H2,1-2H3,(H,19,25)(H,20,24)/t13-,15-/m0/s1
• InChIKey: XGMYELLVQOCCQN-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13027914
• LogD (pH = 7.4): -0.1302779
• Log P: -0.1302778
• 摩尔折射率: 108.6513 cm^3
• 极化性: 36.3792 Å^3
• 极化表面积: 109.47 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: 2
• Log P: -1.61
• LOG S: -1.86
• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 6