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

• ChemBase编号: 731332
• 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)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H26N8O/c1-3-13(15-18-10-12(2)19-15)20-16(25)14-11-24(22-21-14)9-8-23-6-4-17-5-7-23/h10-11,13,17H,3-9H2,1-2H3,(H,18,19)(H,20,25)
• InChIKey: TVDHOSNPQYOKGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.763348
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8619058
• LogD (pH = 7.4): -1.9755958
• Log P: -0.13506077
• 摩尔折射率: 106.1998 cm^3
• 极化性: 36.12812 Å^3
• 极化表面积: 103.76 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: 3
• Log P: -0.94
• LOG S: -2.23
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 7