3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 454353
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(Oc2ncccn2)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C17H23N5O2/c1-12-13(2)20-21-15(12)4-5-16(23)22-10-6-14(7-11-22)24-17-18-8-3-9-19-17/h3,8-9,14H,4-7,10-11H2,1-2H3,(H,20,21)
• InChIKey: RYTWFJUZHLXPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]propan-1-one
• 别名: 2-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.85
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.99429256
• LogD (pH = 7.4): 0.99453866
• Log P: 0.9945418
• 摩尔折射率: 91.6312 cm^3
• 极化性: 34.390682 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.737235
• 质子受体: 5