2-ethyl-5-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 417989
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C22H27N5O/c1-3-21-23-12-16(13-24-21)15-27-9-7-17(8-10-27)22-20(14-25-26-22)18-5-4-6-19(11-18)28-2/h4-6,11-14,17H,3,7-10,15H2,1-2H3,(H,25,26)
• InChIKey: KMNFGCBQJCFTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40763515
• LogD (pH = 7.4): 2.192146
• Log P: 2.9667323
• 摩尔折射率: 112.5432 cm^3
• 极化性: 43.799953 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.58
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6