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

• ChemBase编号: 644891
• 分子式: C18H16ClFN4O2
• 平均质量: 374.7966432
• 单一同位素质量: 374.09458167
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1n(C)nc(c1Cl)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H16ClFN4O2/c1-11-15(19)16(24(2)23-11)17(25)22-10-12-6-5-9-21-18(12)26-14-8-4-3-7-13(14)20/h3-9H,10H2,1-2H3,(H,22,25)
• InChIKey: HEEFYALTPCTYOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.205221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8750072
• LogD (pH = 7.4): 2.875084
• Log P: 2.8750856
• 摩尔折射率: 107.4367 cm^3
• 极化性: 36.03252 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.52
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5