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

• ChemBase编号: 353684
• 分子式: C25H33N5O4
• 平均质量: 467.56062
• 单一同位素质量: 467.25325456
• SMILES: n1(c(c(C(=O)NC(CCCC(O)(C)C)C)cn1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C25H33N5O4/c1-17(9-8-13-25(2,3)32)28-23(31)19-15-27-30(21(19)16-33-4)24-26-14-12-20(29-24)18-10-6-7-11-22(18)34-5/h6-7,10-12,14-15,17,32H,8-9,13,16H2,1-5H3,(H,28,31)
• InChIKey: YBQUWNYBOMCADW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.15456
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.0053527
• LogD (pH = 7.4): 3.0053537
• Log P: 3.0053544
• 摩尔折射率: 131.5562 cm^3
• 极化性: 50.989685 Å^3
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.73
• LOG S: -5.9
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 9