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

• ChemBase编号: 772887
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NC[C@H]2NC[C@H](C2)F)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H23FN4O/c1-12-6-13(2)23(22-12)11-14-4-3-5-15(7-14)18(24)21-10-17-8-16(19)9-20-17/h3-7,16-17,20H,8-11H2,1-2H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: LPEGOJVATAOYLL-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904309
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.630695
• LogD (pH = 7.4): -0.10820516
• Log P: 1.3753822
• 摩尔折射率: 102.8517 cm^3
• 极化性: 34.550526 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.65
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5