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

• ChemBase编号: 541522
• 分子式: C27H24N4O2
• 平均质量: 436.50506
• 单一同位素质量: 436.18992603
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1cccnc1
• InChI: InChI=1S/C27H24N4O2/c1-2-3-18-33-26-13-7-22(8-14-26)20-30(21-23-6-4-15-28-19-23)27(32)24-9-11-25(12-10-24)31-17-5-16-29-31/h4-17,19H,18,20-21H2,1H3
• InChIKey: SKIVWEDAQNIZSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.422864
• LogD (pH = 7.4): 4.4941626
• Log P: 4.4951725
• 摩尔折射率: 129.904 cm^3
• 极化性: 49.16027 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -6.2
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9