N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 516356
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(C1CC1)Cc1ccc(OCC2CCC2)cc1)Cn1nccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(cc1)OCC1CCC1)Cn1cccn1
• InChI: InChI=1S/C20H25N3O2/c24-20(14-22-12-2-11-21-22)23(18-7-8-18)13-16-5-9-19(10-6-16)25-15-17-3-1-4-17/h2,5-6,9-12,17-18H,1,3-4,7-8,13-15H2
• InChIKey: CALFAWCVZAYREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7768986
• LogD (pH = 7.4): 2.7770097
• Log P: 2.777011
• 摩尔折射率: 107.4916 cm^3
• 极化性: 37.40969 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8