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

• ChemBase编号: 337022
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: N(C(=O)c1ccc(n2nccc2)cc1)(Cc1ccc(OCC2CC=CCC2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N(Cc1ccncc1)Cc1ccc(cc1)OCC1CCC=CC1
• InChI: InChI=1S/C30H30N4O2/c35-30(27-9-11-28(12-10-27)34-20-4-17-32-34)33(22-25-15-18-31-19-16-25)21-24-7-13-29(14-8-24)36-23-26-5-2-1-3-6-26/h1-2,4,7-20,26H,3,5-6,21-23H2
• InChIKey: BFXCXYJLLTUMRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0733666
• LogD (pH = 7.4): 5.181401
• Log P: 5.183021
• 摩尔折射率: 143.6846 cm^3
• 极化性: 54.824623 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: 5.05
• LOG S: -7.34
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9