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

• ChemBase编号: 506475
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(c(n(nc1)CC=C)C)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C15H22N6/c1-3-6-21-12(2)14(8-18-21)10-20-7-4-5-13(9-20)15-16-11-17-19-15/h3,8,11,13H,1,4-7,9-10H2,2H3,(H,16,17,19)
• InChIKey: RFPUTDOKKJSUBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.888611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1417086
• LogD (pH = 7.4): -0.41333008
• Log P: 0.7430665
• 摩尔折射率: 97.0704 cm^3
• 极化性: 31.475529 Å^3
• 极化表面积: 62.63 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: 0.63
• LOG S: -0.82
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5