N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 823517
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1cc(c(cc1)OCC=C)OCC)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O3/c1-5-11-25-17-8-7-15(12-18(17)24-6-2)19(23)20-10-9-16-13(3)21-22-14(16)4/h5,7-8,12H,1,6,9-11H2,2-4H3,(H,20,23)(H,21,22)
• InChIKey: LPTTVJXASPUNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethoxy-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-ethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.574112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.465134
• LogD (pH = 7.4): 2.4684844
• Log P: 2.4685273
• 摩尔折射率: 99.667 cm^3
• 极化性: 37.091053 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.79
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 9