N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 682292
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1ccn2c(c1)nnn2)C
• InChI: InChI=1S/C17H20N6O/c1-12-6-4-5-7-14(12)15(22(2)3)11-18-17(24)13-8-9-23-16(10-13)19-20-21-23/h4-10,15H,11H2,1-3H3,(H,18,24)
• InChIKey: CXPKMNNKANCXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Log P: 2.193555
• 摩尔折射率: 105.469 cm^3
• 极化性: 34.6203 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.438044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5389739
• LogD (pH = 7.4): 1.2318006

Provided by Chembridge

• Log P: 1.31
• LOG S: -2.68
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1