4-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 791461
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(ncc1Cl)C)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1c(Cl)cnn1C)C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-6-4-7-13(2)17(12)26-19-14(8-5-9-21-19)10-22-18(25)16-15(20)11-23-24(16)3/h4-9,11H,10H2,1-3H3,(H,22,25)
• InChIKey: FTWUMJQDZCHYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 4-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6277895
• LogD (pH = 7.4): 3.6278548
• Log P: 3.6278563
• 摩尔折射率: 112.7112 cm^3
• 极化性: 38.06836 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: 2.31
• LOG S: -3.88
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5