1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,N-diethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 573655
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H21N5O3/c1-4-24(5-2)19(26)15-11-22-25(13(15)3)20-21-9-8-16(23-20)14-6-7-17-18(10-14)28-12-27-17/h6-11H,4-5,12H2,1-3H3
• InChIKey: JDUFKPBJLYGHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,N-diethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,N-diethyl-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N,N-diethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.6818187
• Log P: 2.6818187
• 摩尔折射率: 105.0798 cm^3
• 极化性: 40.339684 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6818097

Provided by Chembridge

• Log P: 2.19
• LOG S: -3.33
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0