1-(2-{[(2-methoxynaphthalen-1-yl)methyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 446113
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: c1(nnn(c1)CCNCc1c2c(ccc1OC)cccc2)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ccc2c(c1CNCCn1nnc(c1)C(=O)Nc1ccccc1C)cccc2
• InChI: InChI=1S/C24H25N5O2/c1-17-7-3-6-10-21(17)26-24(30)22-16-29(28-27-22)14-13-25-15-20-19-9-5-4-8-18(19)11-12-23(20)31-2/h3-12,16,25H,13-15H2,1-2H3,(H,26,30)
• InChIKey: UWFQFVTZMYYYSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.823982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.320901
• LogD (pH = 7.4): 2.9515061
• Log P: 4.203262
• 摩尔折射率: 133.7715 cm^3
• 极化性: 47.239857 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.13
• LOG S: -5.03
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7