2-[(2-methylprop-2-en-1-yl)oxy]-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide

• ChemBase编号: 602091
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1(ncc(c1)CNC(=O)c1c(OCC(=C)C)cccc1)C(C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-13(2)12-23-17-8-6-5-7-16(17)18(22)19-9-15-10-20-21(11-15)14(3)4/h5-8,10-11,14H,1,9,12H2,2-4H3,(H,19,22)
• InChIKey: XBLHAYRCDHSIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}benzamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.001796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7901475
• LogD (pH = 7.4): 2.7902172
• Log P: 2.790218
• 摩尔折射率: 102.6244 cm^3
• 极化性: 34.644943 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 3.09
• LOG S: -4.12
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7