4-chloro-1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 709042
• 分子式: C18H16ClFN4O2
• 平均质量: 374.7966432
• 单一同位素质量: 374.09458167
• SMILES: c1(n(ncc1Cl)CC)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: CCn1ncc(c1C(=O)NCc1cccnc1Oc1ccccc1F)Cl
• InChI: InChI=1S/C18H16ClFN4O2/c1-2-24-16(13(19)11-23-24)17(25)22-10-12-6-5-9-21-18(12)26-15-8-4-3-7-14(15)20/h3-9,11H,2,10H2,1H3,(H,22,25)
• InChIKey: JOOSPZDNNYMSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-2-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.157504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1004667
• LogD (pH = 7.4): 3.100522
• Log P: 3.1005232
• 摩尔折射率: 107.5938 cm^3
• 极化性: 36.106346 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6