2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide

• ChemBase编号: 519170
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1nn(cc1c1cc(OCC(=O)N)ccc1)CCN1CCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nnn(c1)CCN1CCCC1
• InChI: InChI=1S/C16H21N5O2/c17-16(22)12-23-14-5-3-4-13(10-14)15-11-21(19-18-15)9-8-20-6-1-2-7-20/h3-5,10-11H,1-2,6-9,12H2,(H2,17,22)
• InChIKey: QJWHPUKIRIODLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1,2,3-triazol-4-yl}phenoxy)acetamide
• 别名: 2-{3-[1-(2-pyrrolidin-1-ylethyl)-1H-1,2,3-triazol-4-yl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.245937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3195944
• LogD (pH = 7.4): -0.86486745
• Log P: 0.9911171
• 摩尔折射率: 98.0127 cm^3
• 极化性: 34.545464 Å^3
• 极化表面积: 86.27 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: 1
• Log P: 0.61
• LOG S: -2.02
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7