1-methyl-4-(1-{4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazol-1-yl}propan-2-yl)piperazine

• ChemBase编号: 564740
• 分子式: C17H29N7
• 平均质量: 331.45906
• 单一同位素质量: 331.24844396
• SMILES: c1(nnn(c1)CC(N1CCN(CC1)C)C)c1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nnn(c1)CC(N1CCN(CC1)C)C)C
• InChI: InChI=1S/C17H29N7/c1-13(2)9-15-10-16(19-18-15)17-12-24(21-20-17)11-14(3)23-7-5-22(4)6-8-23/h10,12-14H,5-9,11H2,1-4H3,(H,18,19)
• InChIKey: SMMMICYZABORPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-1,2,3-triazol-1-yl}propan-2-yl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{4-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1,2,3-triazol-1-yl}propan-2-yl)piperazine
• 别名: 1-{2-[4-(5-isobutyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]-1-methylethyl}-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 12.306377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40800872
• LogD (pH = 7.4): 1.3419288
• Log P: 2.4793506
• 摩尔折射率: 108.7093 cm^3
• 极化性: 38.304733 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 1.32
• LOG S: -1.74
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6