N-{[4-(aminomethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 313851
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c12n(nnn1)CCCCC2C(=O)NCc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CNC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C15H20N6O/c16-9-11-4-6-12(7-5-11)10-17-15(22)13-3-1-2-8-21-14(13)18-19-20-21/h4-7,13H,1-3,8-10,16H2,(H,17,22)
• InChIKey: VFNNDIUEZQMFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(aminomethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-{[4-(aminomethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[4-(aminomethyl)benzyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.114099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3942132
• LogD (pH = 7.4): -1.4541047
• Log P: 0.5935706
• 摩尔折射率: 96.1692 cm^3
• 极化性: 31.650383 Å^3
• 极化表面积: 98.72 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: 5
• 质子供体: 2
• Log P: -0.84
• LOG S: -1.98
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4