N-({1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 827178
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1cnn(CC(=O)NCC2CN(Cc3c(cc(cc3)C)C)CC2)c1
• Canonical SMILES: O=C(Cn1cncn1)NCC1CCN(C1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C18H25N5O/c1-14-3-4-17(15(2)7-14)10-22-6-5-16(9-22)8-20-18(24)11-23-13-19-12-21-23/h3-4,7,12-13,16H,5-6,8-11H2,1-2H3,(H,20,24)
• InChIKey: KEWBYAUZOHFTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[1-(2,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.19615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.880767
• LogD (pH = 7.4): -0.45261052
• Log P: 1.4450139
• 摩尔折射率: 107.2033 cm^3
• 极化性: 36.112026 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.27
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6