1-[2-(cyclobutylformamido)ethyl]-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 542488
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nnn(c1)CCNC(=O)C1CCC1)C(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(C1CCC1)NCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C17H21N5O2/c1-12-5-2-3-8-14(12)19-17(24)15-11-22(21-20-15)10-9-18-16(23)13-6-4-7-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3,(H,18,23)(H,19,24)
• InChIKey: YAFIFCZSQZYBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclobutylformamido)ethyl]-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(cyclobutylformamido)ethyl]-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(cyclobutylcarbonyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.823288
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.257614
• LogD (pH = 7.4): 2.2575986
• Log P: 2.2576141
• 摩尔折射率: 102.9149 cm^3
• 极化性: 34.040215 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.23
• LOG S: -4.04
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6