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

• ChemBase编号: 469671
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(ncnc2)CCC)CC1)c1c(C)cccc1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C23H27N5O/c1-3-6-21-20(13-24-15-25-21)23(29)28-11-9-17(10-12-28)22-19(14-26-27-22)18-8-5-4-7-16(18)2/h4-5,7-8,13-15,17H,3,6,9-12H2,1-2H3,(H,26,27)
• InChIKey: NGDQGQYAOQWYQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2021878
• LogD (pH = 7.4): 3.2022688
• Log P: 3.2022698
• 摩尔折射率: 116.0184 cm^3
• 极化性: 44.423595 Å^3
• 极化表面积: 74.77 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: 3.01
• LOG S: -4.61
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5