1-[(2-chlorophenyl)methyl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 691147
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-30-19-10-8-18(9-11-19)23(12-4-5-13-23)16-25-22(29)21-15-28(27-26-21)14-17-6-2-3-7-20(17)24/h2-3,6-11,15H,4-5,12-14,16H2,1H3,(H,25,29)
• InChIKey: GLFSSYVQFOZPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.711288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8327622
• LogD (pH = 7.4): 4.8327436
• Log P: 4.8327627
• 摩尔折射率: 128.4392 cm^3
• 极化性: 44.76418 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.77
• LOG S: -6.06
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6