2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 747494
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H22N4O3/c1-4-21-12(3)17(11(2)20-21)19-16(22)9-18-8-13-5-6-14-15(7-13)24-10-23-14/h5-7,18H,4,8-10H2,1-3H3,(H,19,22)
• InChIKey: MWLAIKXPUFHLCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[(1,3-benzodioxol-5-ylmethyl)amino]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.432731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1588261
• LogD (pH = 7.4): 0.56594723
• Log P: 1.1827128
• 摩尔折射率: 102.828 cm^3
• 极化性: 34.587757 Å^3
• 极化表面积: 77.41 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.2
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 6