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

• ChemBase编号: 406187
• 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)(Cc1cnccc1)Cc1ccc(OCC2COCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N(Cc1cccnc1)Cc1ccc(cc1)OCC1CCOC1
• InChI: InChI=1S/C28H28N4O3/c33-28(25-6-8-26(9-7-25)32-15-2-14-30-32)31(19-23-3-1-13-29-17-23)18-22-4-10-27(11-5-22)35-21-24-12-16-34-20-24/h1-11,13-15,17,24H,12,16,18-21H2
• InChIKey: GWDCTZWZONCPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3771255
• LogD (pH = 7.4): 3.448424
• Log P: 3.4494343
• 摩尔折射率: 135.4167 cm^3
• 极化性: 52.053024 Å^3
• 极化表面积: 69.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -5.42
• 极化表面积: 69.48 Å^2