N-{1-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopentanecarboxamide

• ChemBase编号: 637065
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(n(ncc1)C1CCN(c2ncncc2CCC)CC1)NC(=O)C1CCCC1
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C21H30N6O/c1-2-5-17-14-22-15-23-20(17)26-12-9-18(10-13-26)27-19(8-11-24-27)25-21(28)16-6-3-4-7-16/h8,11,14-16,18H,2-7,9-10,12-13H2,1H3,(H,25,28)
• InChIKey: YLBUBYUENUDCFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2495856
• LogD (pH = 7.4): 3.386391
• Log P: 3.388473
• 摩尔折射率: 122.8495 cm^3
• 极化性: 41.449085 Å^3
• 极化表面积: 75.94 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: 3.01
• LOG S: -4.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6