N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 453737
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c2n(nc1)cccc2)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-15-7-2-3-10-19(15)27-21-16(8-6-11-22-21)13-23-20(26)17-14-24-25-12-5-4-9-18(17)25/h2-12,14H,13H2,1H3,(H,23,26)
• InChIKey: VXPPQMNLPCFAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6923902
• LogD (pH = 7.4): 3.6924648
• Log P: 3.6924663
• 摩尔折射率: 114.0042 cm^3
• 极化性: 39.420273 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.451422

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.4
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5