N-[(2-phenoxypyridin-3-yl)methyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 719200
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C21H17N5O2/c27-20(19-13-18(25-26-19)15-8-11-22-12-9-15)24-14-16-5-4-10-23-21(16)28-17-6-2-1-3-7-17/h1-13H,14H2,(H,24,27)(H,25,26)
• InChIKey: SIRVMWUFSZNGRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.334397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6796598
• LogD (pH = 7.4): 2.6836832
• Log P: 2.688696
• 摩尔折射率: 105.2153 cm^3
• 极化性: 40.895733 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 1.21
• LOG S: -2.94
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6