N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

• ChemBase编号: 841316
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: C(=O)(c1cc2n(cc1)cnn2)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C18H18N4O/c1-21(16-8-4-6-13-5-2-3-7-15(13)16)18(23)14-9-10-22-12-19-20-17(22)11-14/h2-3,5,7,9-12,16H,4,6,8H2,1H3
• InChIKey: WSLPEQNKGMRDRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• IUPAC传统名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
• 别名: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8100766
• LogD (pH = 7.4): 1.8103527
• Log P: 1.8103563
• 摩尔折射率: 91.8188 cm^3
• 极化性: 33.23321 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.88
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2