1-methyl-4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)butan-2-yl]piperazine

• ChemBase编号: 855432
• 分子式: C12H23N5
• 平均质量: 237.34452
• 单一同位素质量: 237.19534576
• SMILES: n1c(n(nc1)C)CCC(N1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)C(CCc1ncnn1C)C
• InChI: InChI=1S/C12H23N5/c1-11(17-8-6-15(2)7-9-17)4-5-12-13-10-14-16(12)3/h10-11H,4-9H2,1-3H3
• InChIKey: DHJKZVLUJOOZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)butan-2-yl]piperazine
• IUPAC传统名: 1-methyl-4-[4-(2-methyl-1,2,4-triazol-3-yl)butan-2-yl]piperazine
• 别名: 1-methyl-4-[1-methyl-3-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3829057
• LogD (pH = 7.4): -0.6352418
• Log P: 0.518518
• 摩尔折射率: 81.9285 cm^3
• 极化性: 26.832394 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.56
• LOG S: 0.55
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4