N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide

• ChemBase编号: 825940
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H18N6O/c24-17(14-7-8-16-19-20-21-23(16)12-14)18-9-11-22-10-3-5-13-4-1-2-6-15(13)22/h1-2,4,6-8,12H,3,5,9-11H2,(H,18,24)
• InChIKey: FTQNHGBLOORLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.571667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.224679
• LogD (pH = 7.4): 2.270849
• Log P: 2.2714708
• 摩尔折射率: 104.5541 cm^3
• 极化性: 33.518433 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.78
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4