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

• ChemBase编号: 675339
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)C(Cn2nccc2)C)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C15H22N6O2/c1-12(9-20-6-2-5-16-20)15(23)19-7-3-14(4-8-19)21-10-13(11-22)17-18-21/h2,5-6,10,12,14,22H,3-4,7-9,11H2,1H3
• InChIKey: YIXSTWYQACYXHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5296488
• LogD (pH = 7.4): -0.5295153
• Log P: -0.5295135
• 摩尔折射率: 107.0106 cm^3
• 极化性: 32.232845 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: -1.82
• LOG S: -1.28
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5