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

• ChemBase编号: 475397
• 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)NCc1c(c(OC)ccc1)OC)C)c1nc(c2sccc2)ccn1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C22H21N5O3S/c1-14-16(21(28)24-12-15-6-4-7-18(29-2)20(15)30-3)13-25-27(14)22-23-10-9-17(26-22)19-8-5-11-31-19/h4-11,13H,12H2,1-3H3,(H,24,28)
• InChIKey: FHWWIJNCLNJEBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.48925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3075628
• LogD (pH = 7.4): 3.3075716
• Log P: 3.307572
• 摩尔折射率: 119.3479 cm^3
• 极化性: 45.653854 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.83
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5