N-[(3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 696224
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C18H20F2N4O2/c1-11-3-5-13(6-4-11)14-9-23(10-15(14)22-12(2)25)17(26)16-7-8-21-24(16)18(19)20/h3-8,14-15,18H,9-10H2,1-2H3,(H,22,25)/t14-,15+/m0/s1
• InChIKey: WCZHSMJDTPGCSY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(difluoromethyl)pyrazole-3-carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.377928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6424677
• LogD (pH = 7.4): 1.6424712
• Log P: 1.6424712
• 摩尔折射率: 103.2324 cm^3
• 极化性: 34.239586 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4