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

• ChemBase编号: 638317
• 分子式: C22H25FN6O3
• 平均质量: 440.4707032
• 单一同位素质量: 440.19721691
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)COC)c1nc(c2c(F)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C22H25FN6O3/c1-31-15-20-17(21(30)24-8-9-28-10-12-32-13-11-28)14-26-29(20)22-25-7-6-19(27-22)16-4-2-3-5-18(16)23/h2-7,14H,8-13,15H2,1H3,(H,24,30)
• InChIKey: DZIVFKKRGUPADK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024689
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1542132
• LogD (pH = 7.4): 1.6484431
• Log P: 1.6603559
• 摩尔折射率: 118.5239 cm^3
• 极化性: 45.345993 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.23
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7