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

• ChemBase编号: 442403
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(C2CC2)Cc2ccc(OCC3CCC3)cc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N(C1CC1)Cc1ccc(cc1)OCC1CCC1
• InChI: InChI=1S/C27H31N3O2/c1-19-15-20(2)30(28-19)25-8-4-7-23(16-25)27(31)29(24-11-12-24)17-21-9-13-26(14-10-21)32-18-22-5-3-6-22/h4,7-10,13-16,22,24H,3,5-6,11-12,17-18H2,1-2H3
• InChIKey: GGVBRGYGDPSXIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9441867
• LogD (pH = 7.4): 4.945484
• Log P: 4.9455004
• 摩尔折射率: 127.8627 cm^3
• 极化性: 49.157715 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: 5.61
• LOG S: -7.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8