N-methyl-N-(quinolin-5-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 477332
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: n12c(nnn1)ccc(c2)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C17H14N6O/c1-22(10-12-4-2-6-15-14(12)5-3-9-18-15)17(24)13-7-8-16-19-20-21-23(16)11-13/h2-9,11H,10H2,1H3
• InChIKey: MEHXUZDKQLYYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9649692
• LogD (pH = 7.4): 1.9828199
• Log P: 1.9830527
• 摩尔折射率: 101.5565 cm^3
• 极化性: 34.249367 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -4.09
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 3