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

• ChemBase编号: 514216
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1c(n(nc1c1cc(c2n(ncc2)C)ccc1)C)N1CCCCC1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C18H22N6/c1-22-16(9-10-19-22)14-7-6-8-15(13-14)17-20-18(23(2)21-17)24-11-4-3-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3
• InChIKey: DMGQEZDUIPOMTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5891316
• LogD (pH = 7.4): 3.5893369
• Log P: 3.5893395
• 摩尔折射率: 129.5076 cm^3
• 极化性: 37.43074 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.46
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3