1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazol-5-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 754438
• 分子式: C17H19ClFN7
• 平均质量: 375.8310632
• 单一同位素质量: 375.13744954
• SMILES: n1c(nn(c1CCn1nnnc1)Cc1c(Cl)cccc1F)C1CCCC1
• Canonical SMILES: Fc1cccc(c1Cn1nc(nc1CCn1cnnn1)C1CCCC1)Cl
• InChI: InChI=1S/C17H19ClFN7/c18-14-6-3-7-15(19)13(14)10-26-16(8-9-25-11-20-23-24-25)21-17(22-26)12-4-1-2-5-12/h3,6-7,11-12H,1-2,4-5,8-10H2
• InChIKey: SLSUAWDMWZWWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopentyl-1H-1,2,4-triazol-5-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(2-{2-[(2-chloro-6-fluorophenyl)methyl]-5-cyclopentyl-1,2,4-triazol-3-yl}ethyl)-1,2,3,4-tetrazole
• 别名: 1-{2-[1-(2-chloro-6-fluorobenzyl)-3-cyclopentyl-1H-1,2,4-triazol-5-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.574236
• LogD (pH = 7.4): 3.574526
• Log P: 3.57453
• 摩尔折射率: 121.1105 cm^3
• 极化性: 35.84995 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.62
• LOG S: -4.18
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 6