2-(5-amino-4H-1,2,4-triazol-3-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]-N-methylacetamide

• ChemBase编号: 569814
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: [nH]1c(nnc1N)CC(=O)N(Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)Cc1nnc([nH]1)N)C
• InChI: InChI=1S/C17H19N5O2/c1-22(16(23)9-15-19-17(18)21-20-15)10-11-7-8-14(24-2)13-6-4-3-5-12(11)13/h3-8H,9-10H2,1-2H3,(H3,18,19,20,21)
• InChIKey: GTALTJWYOXYCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-4H-1,2,4-triazol-3-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(5-amino-4H-1,2,4-triazol-3-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]-N-methylacetamide
• 别名: 2-(5-amino-4H-1,2,4-triazol-3-yl)-N-[(4-methoxy-1-naphthyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 10.509321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9599147
• LogD (pH = 7.4): 0.9613101
• Log P: 0.9616295
• 摩尔折射率: 93.3291 cm^3
• 极化性: 35.584667 Å^3
• 极化表面积: 97.13 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -3.28
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 4