4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-ol

• ChemBase编号: 843232
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCCO)CC)Cn1nccc1
• Canonical SMILES: OCCCCN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H28N6O/c1-2-23-16(14-22-10-5-8-18-22)19-20-17(23)15-6-11-21(12-7-15)9-3-4-13-24/h5,8,10,15,24H,2-4,6-7,9,11-14H2,1H3
• InChIKey: BULKMVJBYCZJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-ol
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-ol
• 别名: 4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9147148
• LogD (pH = 7.4): -1.2529677
• Log P: 0.19721873
• 摩尔折射率: 107.6866 cm^3
• 极化性: 35.951057 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.26
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 8