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

• ChemBase编号: 661272
• 分子式: C23H23N5O3S
• 平均质量: 449.52542
• 单一同位素质量: 449.15216062
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C23H23N5O3S/c1-27(14-16-6-4-7-17(12-16)31-3)22(29)18-13-25-28(20(18)15-30-2)23-24-10-9-19(26-23)21-8-5-11-32-21/h4-13H,14-15H2,1-3H3
• InChIKey: DDHLCFZHOHTKFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2851343
• LogD (pH = 7.4): 3.2851357
• Log P: 3.2851357
• 摩尔折射率: 124.0763 cm^3
• 极化性: 47.579693 Å^3
• 极化表面积: 82.37 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: 0
• Log P: 3.0
• LOG S: -4.65
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6