N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 693402
• 分子式: C14H23N9O
• 平均质量: 333.39212
• 单一同位素质量: 333.2025564
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCCc1nnc([nH]1)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C14H23N9O/c1-11-17-13(20-18-11)2-3-16-14(24)12-10-23(21-19-12)9-8-22-6-4-15-5-7-22/h10,15H,2-9H2,1H3,(H,16,24)(H,17,18,20)
• InChIKey: WFIPGQWAGIRMOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.149959
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.105755
• LogD (pH = 7.4): -3.7835727
• Log P: -2.1583147
• 摩尔折射率: 101.9467 cm^3
• 极化性: 33.450462 Å^3
• 极化表面积: 116.65 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: 7
• 质子供体: 3
• Log P: -2.22
• LOG S: -1.04
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 7