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

• ChemBase编号: 729990
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: n1(c(c(cn1)C(=O)NCCOC)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: COCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C21H22FN5O3/c1-29-10-9-23-20(28)15-12-25-27(19(15)13-3-4-13)21-24-8-7-17(26-21)14-5-6-18(30-2)16(22)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,23,28)
• InChIKey: YVBBKFAXVZBDOK-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)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methoxyethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.460197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.483111
• LogD (pH = 7.4): 2.4831173
• Log P: 2.4831178
• 摩尔折射率: 109.8355 cm^3
• 极化性: 41.88618 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 1.84
• LOG S: -5.41
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6