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

• ChemBase编号: 433236
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C(C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C20H30N6O2/c1-15(2)25-13-16(11-22-25)12-24-8-4-18(5-9-24)26-19(3-7-21-26)23-20(27)17-6-10-28-14-17/h3,7,11,13,15,17-18H,4-6,8-10,12,14H2,1-2H3,(H,23,27)
• InChIKey: XDPNZEZESCAMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5133531
• LogD (pH = 7.4): 0.22834134
• Log P: 0.8129741
• 摩尔折射率: 131.2079 cm^3
• 极化性: 41.135693 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 0.43
• LOG S: -4.24
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5