N-cyclopentyl-4-(1H-pyrazol-1-yl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 839258
• 分子式: C29H30N4O2
• 平均质量: 466.5741
• 单一同位素质量: 466.23687622
• SMILES: C(=O)(N(Cc1ccc(cc1)OCCc1ncccc1)C1CCCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc(cc1)OCCc1ccccn1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C29H30N4O2/c34-29(24-11-13-27(14-12-24)33-20-5-19-31-33)32(26-7-1-2-8-26)22-23-9-15-28(16-10-23)35-21-17-25-6-3-4-18-30-25/h3-6,9-16,18-20,26H,1-2,7-8,17,21-22H2
• InChIKey: KYIGGDJNZUCBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(1H-pyrazol-1-yl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(pyrazol-1-yl)-N-({4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopentyl-4-(1H-pyrazol-1-yl)-N-{4-[2-(2-pyridinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9158316
• LogD (pH = 7.4): 5.1008353
• Log P: 5.1038456
• 摩尔折射率: 137.4134 cm^3
• 极化性: 53.1424 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: 5.31
• LOG S: -7.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9