2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 528621
• 分子式: C18H18FN5
• 平均质量: 323.3674232
• 单一同位素质量: 323.15462382
• SMILES: c1(cn(nc1)C)c1nc(N2CC(c3c(F)cccc3)CC2)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H18FN5/c1-23-11-14(10-21-23)17-6-8-20-18(22-17)24-9-7-13(12-24)15-4-2-3-5-16(15)19/h2-6,8,10-11,13H,7,9,12H2,1H3
• InChIKey: FKBKJOGZRDUVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC传统名: 2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-4-(1-methylpyrazol-4-yl)pyrimidine
• 别名: 2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3431916
• LogD (pH = 7.4): 3.3447573
• Log P: 3.3447773
• 摩尔折射率: 103.0885 cm^3
• 极化性: 35.006466 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.41
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3