5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 604539
• 分子式: C22H24FN5O3
• 平均质量: 425.4560632
• 单一同位素质量: 425.18631787
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C22H24FN5O3/c1-30-11-3-9-24-21(29)16-13-26-28(20(16)14-4-5-14)22-25-10-8-18(27-22)15-6-7-19(31-2)17(23)12-15/h6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,24,29)
• InChIKey: FYGXDXUTVAKJQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(3-methoxypropyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-(3-methoxypropyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5430706
• LogD (pH = 7.4): 2.5430772
• Log P: 2.5430775
• 摩尔折射率: 114.7009 cm^3
• 极化性: 43.720806 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: 2.15
• LOG S: -5.79
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7