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

• ChemBase编号: 371341
• 分子式: C22H21N5O3S
• 平均质量: 435.49884
• 单一同位素质量: 435.13651056
• SMILES: n1(c(c(cn1)C(=O)NCc1ccc(cc1)OC)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C22H21N5O3S/c1-29-14-19-17(21(28)24-12-15-5-7-16(30-2)8-6-15)13-25-27(19)22-23-10-9-18(26-22)20-4-3-11-31-20/h3-11,13H,12,14H2,1-2H3,(H,24,28)
• InChIKey: XQRQGRKNYLDUTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.032772
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.061458
• LogD (pH = 7.4): 3.0614588
• Log P: 3.0614598
• 摩尔折射率: 119.1796 cm^3
• 极化性: 45.740982 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.62
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6