N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 738975
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)C(C)C)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-12(2)16-10-14(20-21-16)11-22-8-5-15(6-9-22)23-17(4-7-18-23)19-13(3)24/h4,7,10,12,15H,5-6,8-9,11H2,1-3H3,(H,19,24)(H,20,21)
• InChIKey: LASBHBWTHTWRBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.509947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6536586
• LogD (pH = 7.4): 0.7756086
• Log P: 0.9520989
• 摩尔折射率: 106.4519 cm^3
• 极化性: 35.637657 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -4.16
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4