1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-4-methylpiperazine

• ChemBase编号: 862038
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(n[nH]c1CCC(N1CCN(CC1)C)C)C1CC1
• Canonical SMILES: CC(N1CCN(CC1)C)CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H25N5/c1-11(19-9-7-18(2)8-10-19)3-6-13-15-14(17-16-13)12-4-5-12/h11-12H,3-10H2,1-2H3,(H,15,16,17)
• InChIKey: CIFJWSBHRCDBPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)butan-2-yl]-4-methylpiperazine
• IUPAC传统名: 1-[4-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)butan-2-yl]-4-methylpiperazine
• 别名: 1-[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-methylpropyl]-4-methylpiperazine

理论计算性质

JChem

• Acid pKa: 10.403023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3138026
• LogD (pH = 7.4): 0.4556538
• Log P: 1.6660494
• 摩尔折射率: 78.7361 cm^3
• 极化性: 29.787636 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: 0.27
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5