1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 514690
• 分子式: C24H33N5O3S
• 平均质量: 471.61552
• 单一同位素质量: 471.23041094
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C24H33N5O3S/c1-15(8-7-10-24(4,5)31)27-22(30)19-13-26-29(21(19)14-32-6)23-25-11-9-20(28-23)18-12-16(2)33-17(18)3/h9,11-13,15,31H,7-8,10,14H2,1-6H3,(H,27,30)
• InChIKey: ZJFDFXYIXUDQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-(6-hydroxy-6-methylheptan-2-yl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-(5-hydroxy-1,5-dimethylhexyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.15456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2351875
• LogD (pH = 7.4): 4.2351885
• Log P: 4.2351894
• 摩尔折射率: 132.3114 cm^3
• 极化性: 50.655983 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.63
• LOG S: -6.82
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 9