N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 331016
• 分子式: C18H30N8O
• 平均质量: 374.4838
• 单一同位素质量: 374.25425762
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCNCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H30N8O/c1-18(2,3)16(13-25-9-6-20-14-25)21-17(27)15-12-26(23-22-15)11-10-24-7-4-19-5-8-24/h6,9,12,14,16,19H,4-5,7-8,10-11,13H2,1-3H3,(H,21,27)
• InChIKey: FXZZYGTZTKBKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.81533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1259956
• LogD (pH = 7.4): -1.3391337
• Log P: 0.5521109
• 摩尔折射率: 115.449 cm^3
• 极化性: 39.87474 Å^3
• 极化表面积: 92.9 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: 6
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 8