1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole

• ChemBase编号: 357689
• 分子式: C16H17ClFN7
• 平均质量: 361.8044832
• 单一同位素质量: 361.12179948
• SMILES: c1(n(nc(n1)C)Cc1c(Cl)cccc1F)C1c2n(nnn2)CCCC1
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)C1CCCCn2c1nnn2
• InChI: InChI=1S/C16H17ClFN7/c1-10-19-15(11-5-2-3-8-24-16(11)20-22-23-24)25(21-10)9-12-13(17)6-4-7-14(12)18/h4,6-7,11H,2-3,5,8-9H2,1H3
• InChIKey: SEZPZCNJASBZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazole
• 别名: 9-[1-(2-chloro-6-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.283356
• LogD (pH = 7.4): 3.2834384
• Log P: 3.2834396
• 摩尔折射率: 116.555 cm^3
• 极化性: 34.02444 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.84
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 3