2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 535755
• 分子式: C15H21ClN6O2
• 平均质量: 352.81924
• 单一同位素质量: 352.14145162
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)N1CCC(n2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)Cn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H21ClN6O2/c1-10-15(16)11(2)21(18-10)8-14(24)20-5-3-13(4-6-20)22-7-12(9-23)17-19-22/h7,13,23H,3-6,8-9H2,1-2H3
• InChIKey: TZTJSAQKDBJRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-{4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: (1-{1-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): -0.37498745
• LogD (pH = 7.4): -0.37454215
• Log P: -0.3745363
• 摩尔折射率: 112.2827 cm^3
• 极化性: 34.03993 Å^3
• 极化表面积: 89.07 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: -0.72
• LOG S: -2.47
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4