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

• ChemBase编号: 461987
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c12n(ccc(c1)C(=O)N(CCCN1CCCCCC1)C)cnn2
• Canonical SMILES: CN(C(=O)c1ccn2c(c1)nnc2)CCCN1CCCCCC1
• InChI: InChI=1S/C17H25N5O/c1-20(8-6-11-21-9-4-2-3-5-10-21)17(23)15-7-12-22-14-18-19-16(22)13-15/h7,12-14H,2-6,8-11H2,1H3
• InChIKey: QTLWJENHBKJCPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9279163
• LogD (pH = 7.4): -1.6854334
• Log P: 0.47062925
• 摩尔折射率: 94.6519 cm^3
• 极化性: 34.457676 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.44
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5