N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dimethoxy-N-methylbenzamide

• ChemBase编号: 864105
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(N(C(=O)c2c(c(OC)ccc2)OC)C)C)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C17H23N3O3/c1-10-15(11(2)19-18-10)12(3)20(4)17(21)13-8-7-9-14(22-5)16(13)23-6/h7-9,12H,1-6H3,(H,18,19)
• InChIKey: YGTSBVVJDZHRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dimethoxy-N-methylbenzamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dimethoxy-N-methylbenzamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3-dimethoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7293497
• LogD (pH = 7.4): 1.7320251
• Log P: 1.7320594
• 摩尔折射率: 90.3162 cm^3
• 极化性: 33.659836 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5