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

• ChemBase编号: 518830
• 分子式: C23H23N5O4S
• 平均质量: 465.52482
• 单一同位素质量: 465.14707524
• SMILES: n1(c(c(cn1)C(=O)NCc1c(cc(cc1)OC)OC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C23H23N5O4S/c1-30-14-19-17(22(29)25-12-15-6-7-16(31-2)11-20(15)32-3)13-26-28(19)23-24-9-8-18(27-23)21-5-4-10-33-21/h4-11,13H,12,14H2,1-3H3,(H,25,29)
• InChIKey: OHKQNFYVHWTYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.977326
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.903787
• LogD (pH = 7.4): 2.9037874
• Log P: 2.9037886
• 摩尔折射率: 125.6428 cm^3
• 极化性: 48.272007 Å^3
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.58
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6