1-[(2-chlorophenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 519328
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCC1(COC1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCC1(C)COC1
• InChI: InChI=1S/C15H17ClN4O2/c1-15(9-22-10-15)8-17-14(21)13-7-20(19-18-13)6-11-4-2-3-5-12(11)16/h2-5,7H,6,8-10H2,1H3,(H,17,21)
• InChIKey: CODLKXKFQMVEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-[(3-methyloxetan-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-[(3-methyl-3-oxetanyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.713526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0313795
• LogD (pH = 7.4): 2.031361
• Log P: 2.0313797
• 摩尔折射率: 94.5205 cm^3
• 极化性: 31.566433 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -3.06
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5