5-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-2-methoxypyrimidine

• ChemBase编号: 758893
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cnc(nc2)OC)CCC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O2/c1-28-20-22-9-15(10-23-20)19(27)26-8-2-3-14(12-26)18-17(11-24-25-18)13-4-6-16(21)7-5-13/h4-7,9-11,14H,2-3,8,12H2,1H3,(H,24,25)
• InChIKey: MNYOFUAAOARCIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1176808
• LogD (pH = 7.4): 2.1177464
• Log P: 2.1177473
• 摩尔折射率: 103.6846 cm^3
• 极化性: 39.39906 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.29
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4