3-[(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 435625
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: CCCc1cc(N2CCC(CC2)Oc2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C19H23N5O/c1-2-4-15-13-19(24-18(22-15)6-10-21-24)23-11-7-16(8-12-23)25-17-5-3-9-20-14-17/h3,5-6,9-10,13-14,16H,2,4,7-8,11-12H2,1H3
• InChIKey: PCJLPISYXAGTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)oxy]pyridine
• 别名: 5-propyl-7-[4-(pyridin-3-yloxy)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4930334
• LogD (pH = 7.4): 2.5603728
• Log P: 2.561321
• 摩尔折射率: 107.1022 cm^3
• 极化性: 36.819786 Å^3
• 极化表面积: 55.55 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.3
• 极化表面积: 55.55 Å^2
• 可自由旋转的化学键: 5