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

• ChemBase编号: 751952
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1nnn(c1)CCN1CCNCC1)C
• InChI: InChI=1S/C16H26N8O/c1-3-23-9-6-18-15(23)13-21(2)16(25)14-12-24(20-19-14)11-10-22-7-4-17-5-8-22/h6,9,12,17H,3-5,7-8,10-11,13H2,1-2H3
• InChIKey: KRPYIOUOBQMPIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.234395
• LogD (pH = 7.4): -2.3943877
• Log P: -0.5535575
• 摩尔折射率: 107.1324 cm^3
• 极化性: 36.1233 Å^3
• 极化表面积: 84.11 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: 1
• Log P: -1.94
• LOG S: -1.38
• 极化表面积: 84.11 Å^2
• 可自由旋转的化学键: 7