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

• ChemBase编号: 720045
• 分子式: C16H11ClF2N4O2
• 平均质量: 364.7339464
• 单一同位素质量: 364.05385973
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1n[nH]cc1Cl)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H11ClF2N4O2/c17-11-8-22-23-14(11)15(24)21-7-9-2-1-5-20-16(9)25-10-3-4-12(18)13(19)6-10/h1-6,8H,7H2,(H,21,24)(H,22,23)
• InChIKey: YWGDMYZPFJNHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 4-chloro-N-{[2-(3,4-difluorophenoxy)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): 3.2284422
• LogD (pH = 7.4): 3.2220526
• Log P: 3.2285905
• 摩尔折射率: 87.5961 cm^3
• 极化性: 32.31152 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: 1.59
• LOG S: -3.22
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5