4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine

• ChemBase编号: 667969
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2cc(ncn2)COC)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O/c1-27-12-17-9-19(23-13-22-17)26-8-2-3-15(11-26)20-18(10-24-25-20)14-4-6-16(21)7-5-14/h4-7,9-10,13,15H,2-3,8,11-12H2,1H3,(H,24,25)
• InChIKey: HHVKTAAWSAKMMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine
• 别名: 4-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-6-(methoxymethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.443365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9457011
• LogD (pH = 7.4): 2.9582279
• Log P: 2.95839
• 摩尔折射率: 104.1906 cm^3
• 极化性: 39.44244 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.44
• LOG S: -3.96
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5