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

• ChemBase编号: 773715
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccccc1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-32-17-22-20(24(31)26-14-12-18-8-4-3-5-9-18)16-28-30(22)25-27-15-13-21(29-25)19-10-6-7-11-23(19)33-2/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,26,31)
• InChIKey: JRDTZVJRIOFLKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5729713
• LogD (pH = 7.4): 3.572972
• Log P: 3.572973
• 摩尔折射率: 127.0447 cm^3
• 极化性: 48.913883 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.92
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7