N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 324193
• 分子式: C31H27FN4O2
• 平均质量: 506.5700832
• 单一同位素质量: 506.21180434
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cc(OCCc2ccc(F)cc2)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1cccc(c1)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C31H27FN4O2/c32-28-9-5-24(6-10-28)15-20-38-30-4-1-3-26(21-30)23-35(22-25-13-17-33-18-14-25)31(37)27-7-11-29(12-8-27)36-19-2-16-34-36/h1-14,16-19,21H,15,20,22-23H2
• InChIKey: COSWOJSWVZVLSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-({3-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)-4-(pyrazol-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-{3-[2-(4-fluorophenyl)ethoxy]benzyl}-4-(1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.476841
• LogD (pH = 7.4): 5.584875
• Log P: 5.5864954
• 摩尔折射率: 146.407 cm^3
• 极化性: 55.72989 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.13
• LOG S: -7.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 10