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

• ChemBase编号: 741441
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H25N7OS/c1-12(2)16-19-13(11-25-16)9-18-15(24)14-10-23(21-20-14)8-7-22-5-3-17-4-6-22/h10-12,17H,3-9H2,1-2H3,(H,18,24)
• InChIKey: YUPYLMCDWSUNAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.524236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3527985
• LogD (pH = 7.4): -1.0296658
• Log P: 0.7944375
• 摩尔折射率: 108.6369 cm^3
• 极化性: 37.10309 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: 0.01
• LOG S: -3.17
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7