N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

• ChemBase编号: 543879
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1)C
• InChI: InChI=1S/C28H33N3O2/c1-20-16-21(2)31(29-20)18-23-6-10-25(11-7-23)28(32)30(26-12-13-26)17-22-8-14-27(15-9-22)33-19-24-4-3-5-24/h6-11,14-16,24,26H,3-5,12-13,17-19H2,1-2H3
• InChIKey: WUPMIMJNTOPQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide
• IUPAC传统名: N-{[4-(cyclobutylmethoxy)phenyl]methyl}-N-cyclopropyl-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-[4-(cyclobutylmethoxy)benzyl]-N-cyclopropyl-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0092473
• LogD (pH = 7.4): 5.01198
• Log P: 5.0120153
• 摩尔折射率: 143.017 cm^3
• 极化性: 50.232517 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -7.77
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9