5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methoxypyrimidine

• ChemBase编号: 789159
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(=O)c2cnc(nc2)OC)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)OC
• InChI: InChI=1S/C16H21N5O2/c1-3-11-9-19-20-14(11)12-5-4-6-21(10-12)15(22)13-7-17-16(23-2)18-8-13/h7-9,12H,3-6,10H2,1-2H3,(H,19,20)
• InChIKey: GHGUQUVWEVUDOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-methoxypyrimidine
• IUPAC传统名: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-methoxypyrimidine
• 别名: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-methoxypyrimidine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2856731
• LogD (pH = 7.4): 1.2858083
• Log P: 1.28581
• 摩尔折射率: 87.9742 cm^3
• 极化性: 32.424324 Å^3
• 极化表面积: 84.0 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: 0.63
• LOG S: -2.04
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4