4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide

• ChemBase编号: 406254
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n2c(nn1)cccc2)NC(=O)c1ccc(CN(C(c2nocc2)C)C)cc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1ccc(cc1)C(=O)Nc1nnc2n1cccc2
• InChI: InChI=1S/C20H20N6O2/c1-14(17-10-12-28-24-17)25(2)13-15-6-8-16(9-7-15)19(27)21-20-23-22-18-5-3-4-11-26(18)20/h3-12,14H,13H2,1-2H3,(H,21,23,27)
• InChIKey: QZRGMPMUSPAXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• IUPAC传统名: 4-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• 别名: 4-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-N-[1,2,4]triazolo[4,3-a]pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.947846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9770241
• LogD (pH = 7.4): 2.166697
• Log P: 2.255884
• 摩尔折射率: 109.7284 cm^3
• 极化性: 39.49138 Å^3
• 极化表面积: 88.56 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 6