N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-phenylacetyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 818332
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)Cc2ccccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2n[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccccc1)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C19H23N5O3/c1-2-20-19(27)16-11-14(22-18(26)15-8-9-21-23-15)12-24(16)17(25)10-13-6-4-3-5-7-13/h3-9,14,16H,2,10-12H2,1H3,(H,20,27)(H,21,23)(H,22,26)/t14-,16-/m0/s1
• InChIKey: CTUVRVBNIMWUQS-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-phenylacetyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-phenylacetyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: (4S)-N-ethyl-1-(phenylacetyl)-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.424315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.22910474
• LogD (pH = 7.4): 0.22510134
• Log P: 0.22915804
• 摩尔折射率: 100.2247 cm^3
• 极化性: 37.87773 Å^3
• 极化表面积: 107.19 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: 4
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.61
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6