1-[(2-fluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 334402
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccc1F)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21FN4O/c22-19-9-2-1-6-16(19)15-25-12-4-10-20(25)21(27)24-17-7-3-8-18(14-17)26-13-5-11-23-26/h1-3,5-9,11,13-14,20H,4,10,12,15H2,(H,24,27)
• InChIKey: BUOPLKXBEYPVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.167683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1962895
• LogD (pH = 7.4): 3.537051
• Log P: 3.673202
• 摩尔折射率: 104.827 cm^3
• 极化性: 39.68818 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.57
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5