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

• ChemBase编号: 472971
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: n1(c(c(cn1)C(=O)NCCCOC)C1CC1)c1nc(c2c(ccc(c2)OC)OC)ccn1
• Canonical SMILES: COCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C23H27N5O4/c1-30-12-4-10-24-22(29)18-14-26-28(21(18)15-5-6-15)23-25-11-9-19(27-23)17-13-16(31-2)7-8-20(17)32-3/h7-9,11,13-15H,4-6,10,12H2,1-3H3,(H,24,29)
• InChIKey: DUZDZWWQYBAEPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490715
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2426975
• LogD (pH = 7.4): 2.242704
• Log P: 2.2427044
• 摩尔折射率: 120.9477 cm^3
• 极化性: 46.56765 Å^3
• 极化表面积: 100.39 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: 8
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.27
• 极化表面积: 100.39 Å^2
• 可自由旋转的化学键: 7