(1-{[1-(6-chloropyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 397482
• 分子式: C13H17ClN6O
• 平均质量: 308.76668
• 单一同位素质量: 308.11523687
• SMILES: n1nc(cn1CC1CN(c2nnc(cc2)Cl)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)c1ccc(nn1)Cl
• InChI: InChI=1S/C13H17ClN6O/c14-12-3-4-13(17-16-12)19-5-1-2-10(6-19)7-20-8-11(9-21)15-18-20/h3-4,8,10,21H,1-2,5-7,9H2
• InChIKey: BMBWVGBROAUXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(6-chloropyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{[1-(6-chloropyridazin-3-yl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{[1-(6-chloropyridazin-3-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9754822
• LogD (pH = 7.4): 0.97567046
• Log P: 0.97567296
• 摩尔折射率: 94.1669 cm^3
• 极化性: 29.938065 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.72
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4