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

• ChemBase编号: 742751
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nnn(c1)C1CCN(c2nnc(cc2)C)CC1)C(c1ccccc1)O
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)n1nnc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C19H22N6O/c1-14-7-8-18(22-20-14)24-11-9-16(10-12-24)25-13-17(21-23-25)19(26)15-5-3-2-4-6-15/h2-8,13,16,19,26H,9-12H2,1H3
• InChIKey: HVCOCEBFZIGUCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.826899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6833441
• LogD (pH = 7.4): 1.71665
• Log P: 1.7170932
• 摩尔折射率: 112.531 cm^3
• 极化性: 37.422176 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: 0.41
• LOG S: -2.1
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4