2-methoxy-6-[5-(methoxymethyl)-3-methyl-1H-pyrazol-4-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 733449
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(c2c([nH]nc2C)COC)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COCc1[nH]nc(c1c1cccc(c1C(=O)N(C(C)C)C(C)C)OC)C
• InChI: InChI=1S/C20H29N3O3/c1-12(2)23(13(3)4)20(24)19-15(9-8-10-17(19)26-7)18-14(5)21-22-16(18)11-25-6/h8-10,12-13H,11H2,1-7H3,(H,21,22)
• InChIKey: AXLCWJBIWAFDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[5-(methoxymethyl)-3-methyl-1H-pyrazol-4-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-methoxy-6-[3-(methoxymethyl)-5-methyl-2H-pyrazol-4-yl]benzamide
• 别名: N,N-diisopropyl-2-methoxy-6-[5-(methoxymethyl)-3-methyl-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.070441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.538402
• LogD (pH = 7.4): 2.5388842
• Log P: 2.5388904
• 摩尔折射率: 104.5875 cm^3
• 极化性: 40.623085 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.76
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7