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

• ChemBase编号: 609125
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nnn(c1)CCNC(=O)C1CCC1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(C1CCC1)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-5-7-14(8-6-13)11-20-18(25)16-12-23(22-21-16)10-9-19-17(24)15-3-2-4-15/h5-8,12,15H,2-4,9-11H2,1H3,(H,19,24)(H,20,25)
• InChIKey: DXEOGJWDHQVVKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9645185
• LogD (pH = 7.4): 1.9645005
• Log P: 1.9645189
• 摩尔折射率: 105.9691 cm^3
• 极化性: 35.69431 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.06
• LOG S: -4.64
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7