N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 742640
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: c12n(nnn1)ccc(C(=O)N(Cc1onc(c1)CC)C)c2
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C13H14N6O2/c1-3-10-7-11(21-15-10)8-18(2)13(20)9-4-5-19-12(6-9)14-16-17-19/h4-7H,3,8H2,1-2H3
• InChIKey: FBLWEELCJPBTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyltetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9418473
• LogD (pH = 7.4): 0.9418506
• Log P: 0.94185066
• 摩尔折射率: 88.1731 cm^3
• 极化性: 27.33937 Å^3
• 极化表面积: 89.42 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: 0
• Log P: -0.84
• LOG S: -1.88
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4