N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 582636
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: n1(c(c(cn1)C(NC(=O)c1cnc(nc1)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ncc(cn1)C(=O)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H17F2N5O2/c1-10(24-17(26)12-7-21-18(27-3)22-8-12)14-9-23-25(11(14)2)16-5-4-13(19)6-15(16)20/h4-10H,1-3H3,(H,24,26)
• InChIKey: VHOFJCTVSXXBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3569095
• LogD (pH = 7.4): 2.3569968
• Log P: 2.3569984
• 摩尔折射率: 96.0822 cm^3
• 极化性: 35.46049 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5