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

• ChemBase编号: 481927
• 分子式: C18H17ClN4O2
• 平均质量: 356.80618
• 单一同位素质量: 356.10400348
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNC(=O)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C18H17ClN4O2/c1-11-5-3-6-12(2)16(11)25-18-13(7-4-8-20-18)9-21-17(24)15-14(19)10-22-23-15/h3-8,10H,9H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: PLBRYAILGYRMJL-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}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.215444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9698813
• LogD (pH = 7.4): 3.9634914
• Log P: 3.9700294
• 摩尔折射率: 97.2457 cm^3
• 极化性: 36.31126 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.13
• LOG S: -3.62
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5