3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide

• ChemBase编号: 445779
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n2c(nn1)cccc2)NC(=O)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1nnc2n1cccc2
• InChI: InChI=1S/C19H18N6O2/c1-24(13-16-8-9-20-27-16)12-14-5-4-6-15(11-14)18(26)21-19-23-22-17-7-2-3-10-25(17)19/h2-11H,12-13H2,1H3,(H,21,23,26)
• InChIKey: ZTOUKUADJQQXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• IUPAC传统名: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}benzamide
• 别名: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-[1,2,4]triazolo[4,3-a]pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.923887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1165689
• LogD (pH = 7.4): 1.4074678
• Log P: 1.525649
• 摩尔折射率: 105.6342 cm^3
• 极化性: 37.65425 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: 1.18
• LOG S: -2.85
• 极化表面积: 88.56 Å^2
• 可自由旋转的化学键: 6