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

• ChemBase编号: 360388
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C21H23N5O3/c1-13(2)11-25(4)20(27)16-10-23-26(14(16)3)21-22-8-7-17(24-21)15-5-6-18-19(9-15)29-12-28-18/h5-10,13H,11-12H2,1-4H3
• InChIKey: SGKMVMDNZAXMDJ-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,5-dimethyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-isobutyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.212497
• LogD (pH = 7.4): 3.212506
• Log P: 3.212506
• 摩尔折射率: 109.3268 cm^3
• 极化性: 42.179157 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

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.84
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 4