N-{[4-(2-methylpropoxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 745586
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1)Cn1nccc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)Cn1cccn1)Cc1ccncc1)C
• InChI: InChI=1S/C22H26N4O2/c1-18(2)17-28-21-6-4-19(5-7-21)14-25(15-20-8-11-23-12-9-20)22(27)16-26-13-3-10-24-26/h3-13,18H,14-17H2,1-2H3
• InChIKey: PSHMQGVAFWXLOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-2-(1H-pyrazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-2-(pyrazol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(4-isobutoxybenzyl)-2-(1H-pyrazol-1-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.727692
• LogD (pH = 7.4): 2.8357835
• Log P: 2.8374045
• 摩尔折射率: 119.9373 cm^3
• 极化性: 42.03495 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: 2.94
• LOG S: -4.1
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 8