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

• ChemBase编号: 853660
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1nc(cn1CC1CN(Cc2cn(nc2)C)CCC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H26N6O/c1-20-9-15(8-17-20)11-21-6-2-4-14(10-21)12-22-13-16(18-19-22)5-3-7-23/h8-9,13-14,23H,2-7,10-12H2,1H3
• InChIKey: NLHDBPXRGJVWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-1-ol
• IUPAC传统名: 3-[1-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]propan-1-ol
• 别名: 3-[1-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-1-propanol

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2749972
• LogD (pH = 7.4): -0.5133038
• Log P: 0.5413229
• 摩尔折射率: 112.7528 cm^3
• 极化性: 34.10861 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: -0.2
• LOG S: -1.65
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 7