4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

• ChemBase编号: 660407
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC[C@H]2NC[C@H](C2)F)cc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C17H21FN4O/c1-11-7-12(2)22(21-11)16-5-3-13(4-6-16)17(23)20-10-15-8-14(18)9-19-15/h3-7,14-15,19H,8-10H2,1-2H3,(H,20,23)/t14-,15-/m0/s1
• InChIKey: SKEKDCVQXZEXRQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.391203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6957562
• LogD (pH = 7.4): -0.17470147
• Log P: 1.3088675
• 摩尔折射率: 87.6974 cm^3
• 极化性: 33.455456 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.56
• LOG S: -2.84
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4