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

• ChemBase编号: 678117
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: c1(c(n(c2nc(c3cc4c(OCO4)cc3)ccn2)nc1)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2)CCc1ccccc1
• InChI: InChI=1S/C25H23N5O3/c1-17-20(24(31)29(2)13-11-18-6-4-3-5-7-18)15-27-30(17)25-26-12-10-21(28-25)19-8-9-22-23(14-19)33-16-32-22/h3-10,12,14-15H,11,13,16H2,1-2H3
• InChIKey: YDOYMFFHUMMPRI-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-phenylethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N,5-dimethyl-N-(2-phenylethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N,5-dimethyl-N-(2-phenylethyl)-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): 3.981328
• LogD (pH = 7.4): 3.981337
• Log P: 3.9813373
• 摩尔折射率: 124.9502 cm^3
• 极化性: 48.086678 Å^3
• 极化表面积: 82.37 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: 7
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.2
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6