3-ethyl-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 654463
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1([nH]nc(c1)CC)C(=O)N[C@@H]1[C@H](CN(C1)CCC(=O)NC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1[nH]nc(c1)CC)CCC(=O)NC
• InChI: InChI=1S/C17H29N5O2/c1-4-6-12-10-22(8-7-16(23)18-3)11-15(12)19-17(24)14-9-13(5-2)20-21-14/h9,12,15H,4-8,10-11H2,1-3H3,(H,18,23)(H,19,24)(H,20,21)/t12-,15-/m0/s1
• InChIKey: ORWPRHHCDPLWLS-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[(3R,4S)-1-[2-(methylcarbamoyl)ethyl]-4-propylpyrrolidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-{(3R*,4S*)-1-[3-(methylamino)-3-oxopropyl]-4-propyl-3-pyrrolidinyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.849444
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.515741
• LogD (pH = 7.4): -0.84135866
• Log P: 0.29883328
• 摩尔折射率: 94.5234 cm^3
• 极化性: 35.862602 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: -0.02
• LOG S: -2.94
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 8