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

• ChemBase编号: 392671
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c12n(nnn1)ccc(C(=O)N(C(c1cnccc1)CC)C)c2
• Canonical SMILES: CCC(N(C(=O)c1ccn2c(c1)nnn2)C)c1cccnc1
• InChI: InChI=1S/C15H16N6O/c1-3-13(12-5-4-7-16-10-12)20(2)15(22)11-6-8-21-14(9-11)17-18-19-21/h4-10,13H,3H2,1-2H3
• InChIKey: VKLPVIKVRIUFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyridin-3-yl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-methyl-N-[1-(pyridin-3-yl)propyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-methyl-N-(1-pyridin-3-ylpropyl)tetrazolo[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): 1.4782172
• LogD (pH = 7.4): 1.54587
• Log P: 1.5468231
• 摩尔折射率: 94.4211 cm^3
• 极化性: 30.448654 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 0
• Log P: -0.31
• LOG S: -1.11
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4