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

• ChemBase编号: 657649
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(20-13-7-8-16-27-21(20)24-25-26-27)23-15-14-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2,(H,23,28)
• InChIKey: IQYDCIUZEFFQEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.463325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.621855
• LogD (pH = 7.4): 3.621855
• Log P: 3.621855
• 摩尔折射率: 121.6954 cm^3
• 极化性: 41.549324 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6