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

• ChemBase编号: 588955
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(c(c1C)c1cc2c(OCO2)cc1)C)CC(=O)Nc1n(nc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(nn1C)C)Cn1nc(c(c1C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H21N5O3/c1-11-7-17(23(4)21-11)20-18(25)9-24-13(3)19(12(2)22-24)14-5-6-15-16(8-14)27-10-26-15/h5-8H,9-10H2,1-4H3,(H,20,25)
• InChIKey: CDEXNPDJJSJAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.56138
• LogD (pH = 7.4): 1.5632775
• Log P: 1.5633026
• 摩尔折射率: 122.7158 cm^3
• 极化性: 38.882957 Å^3
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.1
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 4