N-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 684441
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)CCC)C)CC1)NC(=O)C
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C18H28N6O/c1-4-9-23-14(2)16(12-20-23)13-22-10-6-17(7-11-22)24-18(5-8-19-24)21-15(3)25/h5,8,12,17H,4,6-7,9-11,13H2,1-3H3,(H,21,25)
• InChIKey: POEKGHNOTVEJKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-{1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-{1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5971055
• LogD (pH = 7.4): 0.1760588
• Log P: 0.9861382
• 摩尔折射率: 122.4671 cm^3
• 极化性: 37.396667 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.34
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4