3-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 704857
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1([nH]nc(c1C)CC)C(=O)N[C@H]1C[C@H](N(C1)CCOC)C(=O)NCC
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C17H29N5O3/c1-5-13-11(3)15(21-20-13)17(24)19-12-9-14(16(23)18-6-2)22(10-12)7-8-25-4/h12,14H,5-10H2,1-4H3,(H,18,23)(H,19,24)(H,20,21)/t12-,14-/m0/s1
• InChIKey: UTXLHMDBYFVDCV-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.11
• LOG S: -2.12
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.1245235
• LogD (pH = 7.4): -0.06248721
• Log P: 4.2657932E-4
• 摩尔折射率: 96.7842 cm^3
• 极化性: 36.5074 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.80006
• 质子受体: 5