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

• ChemBase编号: 852757
• 分子式: C16H18ClN7O
• 平均质量: 359.81342
• 单一同位素质量: 359.12613591
• SMILES: n1(c(nc(n1)C1CCCC1)Cn1nnnc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1Cn1cnnn1)C1CCCC1)Cl
• InChI: InChI=1S/C16H18ClN7O/c1-25-14-7-6-12(17)8-13(14)24-15(9-23-10-18-21-22-23)19-16(20-24)11-4-2-3-5-11/h6-8,10-11H,2-5,9H2,1H3
• InChIKey: HTPUEBZPRZEMSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9663963
• LogD (pH = 7.4): 2.9664292
• Log P: 2.9664297
• 摩尔折射率: 107.5036 cm^3
• 极化性: 35.782383 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.61
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5