N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 567862
• 分子式: C15H24N8O2
• 平均质量: 348.40346
• 单一同位素质量: 348.20222205
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H24N8O2/c1-25-11-13-8-12(18-19-13)9-17-15(24)14-10-23(21-20-14)7-6-22-4-2-16-3-5-22/h8,10,16H,2-7,9,11H2,1H3,(H,17,24)(H,18,19)
• InChIKey: LNHDZIXIDNNGGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3447275
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.27765
• LogD (pH = 7.4): -2.9550793
• Log P: -1.1309803
• 摩尔折射率: 104.9184 cm^3
• 极化性: 35.084385 Å^3
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.91
• LOG S: -1.42
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 8