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

• ChemBase编号: 708016
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCO)CC)Cn1nccc1
• Canonical SMILES: OCCCN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C16H26N6O/c1-2-22-15(13-21-9-3-7-17-21)18-19-16(22)14-5-10-20(11-6-14)8-4-12-23/h3,7,9,14,23H,2,4-6,8,10-13H2,1H3
• InChIKey: CNPWQIRQAQNEKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.321587
• LogD (pH = 7.4): -1.6060116
• Log P: -0.32014394
• 摩尔折射率: 103.042 cm^3
• 极化性: 34.11346 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -1.82
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 7