N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-ethoxyacetyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 332597
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2n[nH]cc2)C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C17H27N5O4/c1-4-21(5-2)17(25)14-9-12(10-22(14)15(23)11-26-6-3)19-16(24)13-7-8-18-20-13/h7-8,12,14H,4-6,9-11H2,1-3H3,(H,18,20)(H,19,24)/t12-,14+/m1/s1
• InChIKey: CUURZUIBXVQWCC-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8420646
• LogD (pH = 7.4): -0.846068
• Log P: -0.84201133
• 摩尔折射率: 96.3501 cm^3
• 极化性: 36.408527 Å^3
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -1.94
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 8