5-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-2-propylpyrimidine

• ChemBase编号: 554107
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)CCC)CC1)c1c(C)cccc1
• Canonical SMILES: CCCc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H29N5/c1-3-6-22-24-13-18(14-25-22)16-28-11-9-19(10-12-28)23-21(15-26-27-23)20-8-5-4-7-17(20)2/h4-5,7-8,13-15,19H,3,6,9-12,16H2,1-2H3,(H,26,27)
• InChIKey: GMKPUYKKUVFKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5224649
• LogD (pH = 7.4): 3.3070946
• Log P: 4.0828624
• 摩尔折射率: 115.7222 cm^3
• 极化性: 44.920372 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.62
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6