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

• ChemBase编号: 518019
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(n(ncc1Cl)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C18H17ClN4O3/c1-23-16(13(19)11-22-23)17(24)21-10-12-6-5-9-20-18(12)26-15-8-4-3-7-14(15)25-2/h3-9,11H,10H2,1-2H3,(H,21,24)
• InChIKey: HBCBAEKWYZVAES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4432833
• LogD (pH = 7.4): 2.4433408
• Log P: 2.4433422
• 摩尔折射率: 109.092 cm^3
• 极化性: 37.088665 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.31
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6