N-cyclopropyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 405825
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(OCC(=C)C)cccc1)C1CC1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)13-26-20-9-7-6-8-18(20)21(25)24(17-10-11-17)12-19-15(3)22-23(5)16(19)4/h6-9,17H,1,10-13H2,2-5H3
• InChIKey: RGHRUKRKTADOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: N-cyclopropyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: N-cyclopropyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0349362
• LogD (pH = 7.4): 3.036981
• Log P: 3.0370073
• 摩尔折射率: 115.3061 cm^3
• 极化性: 39.28214 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.42
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7