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

• ChemBase编号: 829281
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(Cc1scnc1)C
• Canonical SMILES: CC(Cc1scnc1)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H23N7OS/c1-12(8-13-9-17-11-24-13)18-15(23)14-10-22(20-19-14)7-6-21-4-2-16-3-5-21/h9-12,16H,2-8H2,1H3,(H,18,23)
• InChIKey: CSBSVDVNYPQEKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.840943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.962713
• LogD (pH = 7.4): -1.6401253
• Log P: 0.18405443
• 摩尔折射率: 104.5853 cm^3
• 极化性: 35.351757 Å^3
• 极化表面积: 87.97 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: 6
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.99
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7