N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 679161
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: n12c(nnn1)ccc(c2)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)nnn2)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C16H13N7O2/c1-22(16(24)12-2-3-15-18-20-21-23(15)9-12)10-13-8-14(19-25-13)11-4-6-17-7-5-11/h2-9H,10H2,1H3
• InChIKey: PCXJPNBHWKXQLU-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}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9205542
• LogD (pH = 7.4): 0.9252872
• Log P: 0.9253479
• 摩尔折射率: 101.562 cm^3
• 极化性: 33.712368 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: -1.61
• LOG S: -1.58
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4