3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 327726
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: n1n(cc(c1)Cl)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20ClN5O2/c1-11-19-14(8-15(23)20-11)12-2-5-21(6-3-12)16(24)4-7-22-10-13(17)9-18-22/h8-10,12H,2-7H2,1H3,(H,19,20,23)
• InChIKey: YGUNRJWHMDTWDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6215297
• LogD (pH = 7.4): 1.6215454
• Log P: 1.6215563
• 摩尔折射率: 102.1366 cm^3
• 极化性: 34.502094 Å^3
• 极化表面积: 84.14 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: 0.42
• LOG S: -2.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4