4-(4-fluorophenyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 826619
• 分子式: C18H17FN4
• 平均质量: 308.3527832
• 单一同位素质量: 308.14372478
• SMILES: n12c(cc(nc1ccn2)C)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H17FN4/c1-13-12-18(23-17(21-13)6-9-20-23)22-10-7-15(8-11-22)14-2-4-16(19)5-3-14/h2-7,9,12H,8,10-11H2,1H3
• InChIKey: BGSKLIIBIPTQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3,6-dihydro-2H-pyridine
• 别名: 7-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-5-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2845821
• LogD (pH = 7.4): 3.2846296
• Log P: 3.28463
• 摩尔折射率: 99.745 cm^3
• 极化性: 32.839233 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.26
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 2