1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 654225
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)CC1CCN(C(=O)Cn2nc(cc2)C)CC1)C(O)C
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C(O)C)Cn1ccc(n1)C
• InChI: InChI=1S/C16H24N6O2/c1-12-3-8-21(18-12)11-16(24)20-6-4-14(5-7-20)9-22-10-15(13(2)23)17-19-22/h3,8,10,13-14,23H,4-7,9,11H2,1-2H3
• InChIKey: BJXAOFLDQMEQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1-hydroxyethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(1-hydroxyethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1-[1-({1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14966397
• LogD (pH = 7.4): -0.14878866
• Log P: -0.14877732
• 摩尔折射率: 111.6401 cm^3
• 极化性: 33.909706 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.09
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5