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

• ChemBase编号: 390890
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: n1n(cc(n1)C1CCN(CC1)C(C)C)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(N1CCC(CC1)c1nnn(c1)C(Cc1[nH]nc(c1)C)C)C
• InChI: InChI=1S/C17H28N6/c1-12(2)22-7-5-15(6-8-22)17-11-23(21-20-17)14(4)10-16-9-13(3)18-19-16/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,18,19)
• InChIKey: UJEVVSCJDUXMGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2730082
• LogD (pH = 7.4): 0.28508312
• Log P: 1.9681722
• 摩尔折射率: 104.8568 cm^3
• 极化性: 35.239853 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: 1.78
• LOG S: -2.02
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5