2-(naphthalen-1-yl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

• ChemBase编号: 498063
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c2c(ccc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(Cc1cccc2c1cccc2)NCCn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H23N5O2/c27-20(14-17-8-5-7-16-6-1-2-9-18(16)17)22-10-13-26-15-19(23-24-26)21(28)25-11-3-4-12-25/h1-2,5-9,15H,3-4,10-14H2,(H,22,27)
• InChIKey: OXVRDSCSFNMFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(naphthalen-1-yl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(naphthalen-1-yl)-N-{2-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}acetamide
• 别名: 2-(1-naphthyl)-N-{2-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.409845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9555495
• LogD (pH = 7.4): 1.9555496
• Log P: 1.9555496
• 摩尔折射率: 117.9249 cm^3
• 极化性: 41.40486 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.25
• LOG S: -4.88
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6