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

• ChemBase编号: 566220
• 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(CC(c1ccccc1)O)C
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N(CC(c1ccccc1)O)C
• InChI: InChI=1S/C23H23N5O3S/c1-27(14-20(29)16-7-4-3-5-8-16)22(30)17-13-25-28(19(17)15-31-2)23-24-11-10-18(26-23)21-9-6-12-32-21/h3-13,20,29H,14-15H2,1-2H3
• InChIKey: PHNSKDGEXCEMTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8124707
• LogD (pH = 7.4): 2.812472
• Log P: 2.812472
• 摩尔折射率: 123.5756 cm^3
• 极化性: 47.52239 Å^3
• 极化表面积: 93.37 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: 1
• Log P: 2.16
• LOG S: -5.29
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7