1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 407396
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccccc1F)NCCN1CCOCC1
• InChI: InChI=1S/C21H23FN6O2/c1-15-17(20(29)23-8-9-27-10-12-30-13-11-27)14-25-28(15)21-24-7-6-19(26-21)16-4-2-3-5-18(16)22/h2-7,14H,8-13H2,1H3,(H,23,29)
• InChIKey: DOHBQMXGMVLKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-N-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-methyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.573476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5178305
• LogD (pH = 7.4): 2.0505748
• Log P: 2.0641394
• 摩尔折射率: 112.229 cm^3
• 极化性: 42.72301 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6