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

• ChemBase编号: 705188
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1F)c1ccnc(n1)n1ncc(c1C1CC1)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C23H26FN5O2/c1-14(2)13-28(3)22(30)17-12-26-29(21(17)15-5-6-15)23-25-10-9-19(27-23)16-7-8-20(31-4)18(24)11-16/h7-12,14-15H,5-6,13H2,1-4H3
• InChIKey: MHRMFIMKHMJQGC-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-methyl-N-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-isobutyl-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9980657
• LogD (pH = 7.4): 3.9980724
• Log P: 3.9980726
• 摩尔折射率: 117.4329 cm^3
• 极化性: 44.84468 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -5.4
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5