N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 566061
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cn(nc2)c2ccccc2)C1)C(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H23N5O3/c1-3-20-19(27)17-9-15(12-23(17)13(2)25)22-18(26)14-10-21-24(11-14)16-7-5-4-6-8-16/h4-8,10-11,15,17H,3,9,12H2,1-2H3,(H,20,27)(H,22,26)/t15-,17-/m0/s1
• InChIKey: XTMZGTVANBUFPC-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.391089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20940308
• LogD (pH = 7.4): -0.20939805
• Log P: -0.20939758
• 摩尔折射率: 100.5491 cm^3
• 极化性: 38.52859 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.44
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5