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

• ChemBase编号: 854598
• 分子式: C22H24FN5O3
• 平均质量: 425.4560632
• 单一同位素质量: 425.18631787
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C22H24FN5O3/c1-27(10-11-30-2)21(29)16-13-25-28(20(16)14-4-5-14)22-24-9-8-18(26-22)15-6-7-19(31-3)17(23)12-15/h6-9,12-14H,4-5,10-11H2,1-3H3
• InChIKey: WNHFYLDXJKRZQS-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-(2-methoxyethyl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-(2-methoxyethyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.706787
• LogD (pH = 7.4): 2.7067938
• Log P: 2.7067938
• 摩尔折射率: 114.7322 cm^3
• 极化性: 43.720688 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.18
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6