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

• ChemBase编号: 564279
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)COC)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C26H27N5O4/c1-30(16-23(32)18-9-5-4-6-10-18)25(33)20-15-28-31(22(20)17-34-2)26-27-14-13-21(29-26)19-11-7-8-12-24(19)35-3/h4-15,23,32H,16-17H2,1-3H3
• InChIKey: JSQXWFRUKLZADD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8776512
• LogD (pH = 7.4): 2.8776526
• Log P: 2.877653
• 摩尔折射率: 133.1489 cm^3
• 极化性: 51.369595 Å^3
• 极化表面积: 102.6 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: 1.74
• LOG S: -4.98
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 7