1-methyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 582206
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(n(c(nn1)C1CN(CCC1)C)C)Cn1nccc1
• Canonical SMILES: CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C13H20N6/c1-17-7-3-5-11(9-17)13-16-15-12(18(13)2)10-19-8-4-6-14-19/h4,6,8,11H,3,5,7,9-10H2,1-2H3
• InChIKey: MFRWTEZAQATIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-methyl-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-methyl-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.737346
• LogD (pH = 7.4): -0.9801604
• Log P: 0.10909784
• 摩尔折射率: 86.9817 cm^3
• 极化性: 27.962168 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.42
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3