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

• ChemBase编号: 586660
• 分子式: C23H25ClN4O2
• 平均质量: 424.9232
• 单一同位素质量: 424.16660374
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN4O2/c1-30-20-10-6-18(7-11-20)23(12-2-3-13-23)16-25-22(29)21-15-28(27-26-21)14-17-4-8-19(24)9-5-17/h4-11,15H,2-3,12-14,16H2,1H3,(H,25,29)
• InChIKey: VJEBFKPGVHXIJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.711377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8327622
• LogD (pH = 7.4): 4.832744
• Log P: 4.8327627
• 摩尔折射率: 128.4392 cm^3
• 极化性: 44.758602 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: -6.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6