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

• ChemBase编号: 456074
• 分子式: C16H23F2N5O3
• 平均质量: 371.3823264
• 单一同位素质量: 371.17689606
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nn(cc2)C(F)F)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C)NC(=O)c1ccn(n1)C(F)F)CC
• InChI: InChI=1S/C16H23F2N5O3/c1-4-21(5-2)15(26)13-8-11(9-22(13)10(3)24)19-14(25)12-6-7-23(20-12)16(17)18/h6-7,11,13,16H,4-5,8-9H2,1-3H3,(H,19,25)/t11-,13+/m1/s1
• InChIKey: ZKNRWCGAOXNERF-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025736224
• LogD (pH = 7.4): 0.025736477
• Log P: 0.025736552
• 摩尔折射率: 100.373 cm^3
• 极化性: 33.465176 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -1.31
• LOG S: -2.1
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6