N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase编号: 839422
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1)C
• InChI: InChI=1S/C21H32N6O2/c1-15(2)11-17-12-18(25-24-17)13-26-8-4-19(5-9-26)27-20(3-7-22-27)23-21(28)16-6-10-29-14-16/h3,7,12,15-16,19H,4-6,8-11,13-14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: PTBQHJJRRRGYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• 别名: N-(1-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.340114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2020897
• LogD (pH = 7.4): 1.2575217
• Log P: 1.4510584
• 摩尔折射率: 125.1256 cm^3
• 极化性: 42.975163 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.69
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6