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

• ChemBase编号: 420451
• 分子式: C30H25FN4O2
• 平均质量: 492.5435032
• 单一同位素质量: 492.19615428
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cnccc1)Cc1ccc(OCc2ccc(F)cc2)cc1
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1cccnc1
• InChI: InChI=1S/C30H25FN4O2/c31-27-10-4-24(5-11-27)22-37-29-14-6-23(7-15-29)20-34(21-25-3-1-16-32-19-25)30(36)26-8-12-28(13-9-26)35-18-2-17-33-35/h1-19H,20-22H2
• InChIKey: CLPZWQOSMNCMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(4-fluorophenyl)methoxy]phenyl}methyl)-4-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(4-fluorobenzyl)oxy]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): 5.225526
• LogD (pH = 7.4): 5.2968245
• Log P: 5.2978344
• 摩尔折射率: 141.652 cm^3
• 极化性: 53.96086 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -7.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9