N'-cycloheptyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]butanediamide

• ChemBase编号: 776019
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(NCCc1n[nH]c(=O)[nH]1)CCC(=O)NC1CCCCCC1
• InChI: InChI=1S/C15H25N5O3/c21-13(16-10-9-12-18-15(23)20-19-12)7-8-14(22)17-11-5-3-1-2-4-6-11/h11H,1-10H2,(H,16,21)(H,17,22)(H2,18,19,20,23)
• InChIKey: XFAHGVONPZEOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-cycloheptyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]butanediamide
• IUPAC传统名: N'-cycloheptyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]succinamide
• 别名: N-cycloheptyl-N'-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 8.5548
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.05695253
• LogD (pH = 7.4): 0.030196164
• Log P: 0.057306476
• 摩尔折射率: 83.8959 cm^3
• 极化性: 32.476032 Å^3
• 极化表面积: 111.69 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: 4
• 质子供体: 4
• Log P: 0.22
• LOG S: -3.06
• 极化表面积: 119.74 Å^2
• 可自由旋转的化学键: 7