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

• ChemBase编号: 684528
• 分子式: C16H12ClFN4O2
• 平均质量: 346.7434832
• 单一同位素质量: 346.06328154
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: Fc1ccccc1Oc1ncccc1CNC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H12ClFN4O2/c17-11-9-21-22-14(11)15(23)20-8-10-4-3-7-19-16(10)24-13-6-2-1-5-12(13)18/h1-7,9H,8H2,(H,20,23)(H,21,22)
• InChIKey: MJVLQWWZUOIJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.215435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0857506
• LogD (pH = 7.4): 3.0793507
• Log P: 3.0858886
• 摩尔折射率: 87.3797 cm^3
• 极化性: 32.530037 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: 1.22
• LOG S: -2.77
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5