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

• ChemBase编号: 463595
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H23N7O/c1-12-17-7-9-22(12)11-16(5-6-16)10-18-15(24)13-4-2-3-8-23-14(13)19-20-21-23/h7,9,13H,2-6,8,10-11H2,1H3,(H,18,24)
• InChIKey: QHNIIUAQHFGXJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6711238
• LogD (pH = 7.4): 0.09787153
• Log P: 0.34122968
• 摩尔折射率: 101.2869 cm^3
• 极化性: 33.54686 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.85
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5