N-[(4-fluorophenyl)methyl]-2-(1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide

• ChemBase编号: 540175
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1ncccc1)Cc1ccc(F)cc1
• Canonical SMILES: CCC(C(=O)N(Cc1ccccn1)Cc1ccc(cc1)F)n1cccn1
• InChI: InChI=1S/C20H21FN4O/c1-2-19(25-13-5-12-23-25)20(26)24(15-18-6-3-4-11-22-18)14-16-7-9-17(21)10-8-16/h3-13,19H,2,14-15H2,1H3
• InChIKey: YBVHNARDSYOABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(1H-pyrazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(pyrazol-1-yl)-N-(pyridin-2-ylmethyl)butanamide
• 别名: N-(4-fluorobenzyl)-2-(1H-pyrazol-1-yl)-N-(2-pyridinylmethyl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0484574
• LogD (pH = 7.4): 3.0660043
• Log P: 3.066233
• 摩尔折射率: 108.442 cm^3
• 极化性: 37.333893 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.59
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7