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

• ChemBase编号: 549379
• 分子式: C26H23ClN4O2
• 平均质量: 458.93942
• 单一同位素质量: 458.15095368
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)c1ccc(cc1)n1cccn1)Cc1cccnc1
• InChI: InChI=1S/C26H23ClN4O2/c1-20(27)19-33-25-11-5-21(6-12-25)17-30(18-22-4-2-13-28-16-22)26(32)23-7-9-24(10-8-23)31-15-3-14-29-31/h2-16H,1,17-19H2
• InChIKey: ZQWDCWNEMUNRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(1H-pyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-4-(pyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)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): 4.3263636
• LogD (pH = 7.4): 4.397662
• Log P: 4.398672
• 摩尔折射率: 130.7019 cm^3
• 极化性: 49.988663 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: 4.27
• LOG S: -6.45
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9