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

• ChemBase编号: 595818
• 分子式: C28H28N4O3
• 平均质量: 468.54692
• 单一同位素质量: 468.21614078
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N(Cc1cccc(c1)OCC1CCOC1)Cc1ccccn1
• InChI: InChI=1S/C28H28N4O3/c33-28(24-8-10-26(11-9-24)32-15-4-14-30-32)31(19-25-6-1-2-13-29-25)18-22-5-3-7-27(17-22)35-21-23-12-16-34-20-23/h1-11,13-15,17,23H,12,16,18-21H2
• InChIKey: CINCCWBKCAXULG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5131893
• LogD (pH = 7.4): 3.5306783
• Log P: 3.5309062
• 摩尔折射率: 134.8945 cm^3
• 极化性: 52.05391 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -5.81
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9