1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 686316
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C16H25N7O/c1-3-4-22-11-15(14(2)19-22)16(24)21-8-5-20(6-9-21)7-10-23-13-17-12-18-23/h11-13H,3-10H2,1-2H3
• InChIKey: GTWAFJUSFWOXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7613871
• LogD (pH = 7.4): 0.06694769
• Log P: 0.099979684
• 摩尔折射率: 115.9139 cm^3
• 极化性: 34.503014 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.47
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 6