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

• ChemBase编号: 672746
• 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)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C16H25N7OS/c1-3-13-15(25-12(2)19-13)10-18-16(24)14-11-23(21-20-14)9-8-22-6-4-17-5-7-22/h11,17H,3-10H2,1-2H3,(H,18,24)
• InChIKey: QDMIIVMFTWNHGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.556081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.714218
• LogD (pH = 7.4): -1.3903363
• Log P: 0.43378896
• 摩尔折射率: 108.9602 cm^3
• 极化性: 37.023552 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: 0.13
• LOG S: -3.27
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 7