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

• ChemBase编号: 459050
• 分子式: C15H23F2N5O2
• 平均质量: 343.3722264
• 单一同位素质量: 343.18198144
• SMILES: n1c(C(=O)N[C@@H]2C[C@H](N(C2)C)C(=O)N(CC)CC)ccn1C(F)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccn(n1)C(F)F)CC
• InChI: InChI=1S/C15H23F2N5O2/c1-4-21(5-2)14(24)12-8-10(9-20(12)3)18-13(23)11-6-7-22(19-11)15(16)17/h6-7,10,12,15H,4-5,8-9H2,1-3H3,(H,18,23)/t10-,12+/m1/s1
• InChIKey: BHWQAIIUUMDOKR-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.138729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4939408
• LogD (pH = 7.4): 0.70688444
• Log P: 0.7988422
• 摩尔折射率: 96.1018 cm^3
• 极化性: 31.845537 Å^3
• 极化表面积: 70.47 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: -0.95
• LOG S: -2.2
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6