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

• ChemBase编号: 341231
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: n12c(nnn1)ccc(c2)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)NCC1(O)CCNCCC1
• InChI: InChI=1S/C13H18N6O2/c20-12(10-2-3-11-16-17-18-19(11)8-10)15-9-13(21)4-1-6-14-7-5-13/h2-3,8,14,21H,1,4-7,9H2,(H,15,20)
• InChIKey: PEQUEVAICNGUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]tetrazolo[1,5-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487302
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9349074
• LogD (pH = 7.4): -3.0859385
• Log P: -0.7279635
• 摩尔折射率: 89.1088 cm^3
• 极化性: 28.749878 Å^3
• 极化表面积: 104.44 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: 6
• 质子供体: 3
• Log P: -1.4
• LOG S: -1.43
• 极化表面积: 104.44 Å^2
• 可自由旋转的化学键: 3