{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 467771
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(N1CCCC1)c1ccc(CNC(Cn2ncnc2)C)cc1
• Canonical SMILES: CC(Cn1ncnc1)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O/c1-14(11-22-13-18-12-20-22)19-10-15-4-6-16(7-5-15)17(23)21-8-2-3-9-21/h4-7,12-14,19H,2-3,8-11H2,1H3
• InChIKey: YJPBXLKJDJLXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(pyrrolidine-1-carbonyl)phenyl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[4-(pyrrolidine-1-carbonyl)phenyl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• Log P: 1.1950208
• 摩尔折射率: 102.3041 cm^3
• 极化性: 34.12658 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7915437
• LogD (pH = 7.4): -0.2515272

Provided by Chembridge

• Log P: -0.2
• LOG S: -2.62
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1