N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 696218
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(Cc1cc(no1)c1ccncc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nn[nH]2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C17H14N6O2/c1-23(17(24)12-2-3-14-16(8-12)20-22-19-14)10-13-9-15(21-25-13)11-4-6-18-7-5-11/h2-9H,10H2,1H3,(H,19,20,22)
• InChIKey: YWAQECGAOVHWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.205748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4180695
• LogD (pH = 7.4): 1.3621826
• Log P: 1.4236975
• 摩尔折射率: 91.4693 cm^3
• 极化性: 35.914936 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.81
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4