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

• ChemBase编号: 675215
• 分子式: C25H23N5O5
• 平均质量: 473.48062
• 单一同位素质量: 473.16991886
• SMILES: n1(c(c(cn1)C(=O)NCc1c(cc(cc1)OC)OC)C)c1nc(c2cc3c(OCO3)cc2)ccn1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23N5O5/c1-15-19(24(31)27-12-17-4-6-18(32-2)11-22(17)33-3)13-28-30(15)25-26-9-8-20(29-25)16-5-7-21-23(10-16)35-14-34-21/h4-11,13H,12,14H2,1-3H3,(H,27,31)
• InChIKey: YYEVQBYXQHMMCO-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-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2H-1,3-benzodioxol-5-yl)pyrimidin-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-[4-(1,3-benzodioxol-5-yl)-2-pyrimidinyl]-N-(2,4-dimethoxybenzyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.526171
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 3.1536481
• LogD (pH = 7.4): 3.153657
• Log P: 3.1536574
• 摩尔折射率: 128.2249 cm^3
• 极化性: 49.4522 Å^3
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.41
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 5