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

• ChemBase编号: 700510
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c1(n(nc(c1)C)C)CN1CCC(Cn2nnc(c2)CCC)CC1
• Canonical SMILES: CCCc1nnn(c1)CC1CCN(CC1)Cc1cc(nn1C)C
• InChI: InChI=1S/C17H28N6/c1-4-5-16-12-23(20-18-16)11-15-6-8-22(9-7-15)13-17-10-14(2)19-21(17)3/h10,12,15H,4-9,11,13H2,1-3H3
• InChIKey: INWCMKASPYMYHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5265085
• LogD (pH = 7.4): 1.242516
• Log P: 1.9878161
• 摩尔折射率: 115.3919 cm^3
• 极化性: 35.236843 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.91
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6