N-[3-(cyclopentyloxy)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 645773
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCOC1CCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCOC1CCCC1
• InChI: InChI=1S/C15H25N5O2/c21-15(16-9-5-11-22-12-6-1-2-7-12)13-8-3-4-10-20-14(13)17-18-19-20/h12-13H,1-11H2,(H,16,21)
• InChIKey: GQORKDQOEBWQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[3-(cyclopentyloxy)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.357015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1110151
• LogD (pH = 7.4): 1.1110152
• Log P: 1.1110152
• 摩尔折射率: 95.4053 cm^3
• 极化性: 31.589983 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.98
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6