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

• ChemBase编号: 337931
• 分子式: C23H26FN5O3
• 平均质量: 439.4826432
• 单一同位素质量: 439.20196794
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C23H26FN5O3/c1-3-32-12-4-10-25-22(30)17-14-27-29(21(17)15-5-6-15)23-26-11-9-19(28-23)16-7-8-20(31-2)18(24)13-16/h7-9,11,13-15H,3-6,10,12H2,1-2H3,(H,25,30)
• InChIKey: MMKXGQQOBVPRFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.8998785
• LogD (pH = 7.4): 2.8998852
• Log P: 2.8998854
• 摩尔折射率: 119.4495 cm^3
• 极化性: 45.556274 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.490715
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: 2.68
• LOG S: -6.46
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7