4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 450382
• 分子式: C16H26ClN5O2
• 平均质量: 355.86294
• 单一同位素质量: 355.17750278
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1n(C)nc(c1Cl)C)CC
• InChI: InChI=1S/C16H26ClN5O2/c1-6-22(7-2)16(24)12-8-11(9-20(12)4)18-15(23)14-13(17)10(3)19-21(14)5/h11-12H,6-9H2,1-5H3,(H,18,23)/t11-,12+/m1/s1
• InChIKey: RKSWAJVYOMIFKD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-2,5-dimethylpyrazole-3-carboxamide
• 别名: (4R)-4-{[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.453472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1725944
• LogD (pH = 7.4): 0.04526709
• Log P: 0.14164962
• 摩尔折射率: 105.7387 cm^3
• 极化性: 35.907806 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.47
• LOG S: -2.7
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5