N-{1-[1-(4-propylpyrimidine-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

• ChemBase编号: 595338
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(ncnc2)CCC)CC1)NC(=O)C1CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C20H26N6O2/c1-2-3-17-16(12-21-13-22-17)20(28)25-10-7-15(8-11-25)26-18(6-9-23-26)24-19(27)14-4-5-14/h6,9,12-15H,2-5,7-8,10-11H2,1H3,(H,24,27)
• InChIKey: IYEGSBNWLCUPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9686524
• LogD (pH = 7.4): 0.9687412
• Log P: 0.96874267
• 摩尔折射率: 117.3534 cm^3
• 极化性: 39.579315 Å^3
• 极化表面积: 93.01 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: 0.29
• LOG S: -3.55
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6