4-butyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 696815
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N2CCN(CC2)CCCC)cc1
• Canonical SMILES: CCCCN1CCN(CC1)C(=O)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H26N6O/c1-3-4-9-23-10-12-24(13-11-23)18(25)20-16-7-5-15(6-8-16)17-19-14(2)21-22-17/h5-8H,3-4,9-13H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: CKVQHZWIIPFKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-butyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-butyl-N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.571658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6397476
• LogD (pH = 7.4): 1.0730416
• Log P: 1.5646946
• 摩尔折射率: 112.0281 cm^3
• 极化性: 37.99478 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.74
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 5