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

• ChemBase编号: 476644
• 分子式: C25H27N5O4S
• 平均质量: 493.57798
• 单一同位素质量: 493.17837537
• SMILES: n1(c(c(cn1)C(=O)NCc1c(cc(cc1)OC)OC)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H27N5O4S/c1-15-10-19(16(2)35-15)21-8-9-26-25(29-21)30-22(14-32-3)20(13-28-30)24(31)27-12-17-6-7-18(33-4)11-23(17)34-5/h6-11,13H,12,14H2,1-5H3,(H,27,31)
• InChIKey: SLQFPKCCONTOHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: N-(2,4-dimethoxybenzyl)-1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.977327
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.1988025
• LogD (pH = 7.4): 4.198803
• Log P: 4.198804
• 摩尔折射率: 135.9713 cm^3
• 极化性: 51.78013 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: 3.46
• LOG S: -6.33
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 6