1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one

• ChemBase编号: 767236
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(n[nH]c1CC(=O)N1CC(CC1)CN)c1ccccc1
• Canonical SMILES: NCC1CCN(C1)C(=O)Cc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H19N5O/c16-9-11-6-7-20(10-11)14(21)8-13-17-15(19-18-13)12-4-2-1-3-5-12/h1-5,11H,6-10,16H2,(H,17,18,19)
• InChIKey: FIRATFYHDUSJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethanone
• 别名: ({1-[(3-phenyl-1H-1,2,4-triazol-5-yl)acetyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• Acid pKa: 8.36063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1590455
• LogD (pH = 7.4): -1.195313
• Log P: -0.33940375
• 摩尔折射率: 92.231 cm^3
• 极化性: 31.421612 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.97
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4