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

• ChemBase编号: 641473
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n3nccc3)ccc(c2)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C24H30N6O2/c1-18-3-4-22(29-11-2-9-25-29)20(15-18)16-28-12-6-21(7-13-28)30-23(5-10-26-30)27-24(31)19-8-14-32-17-19/h2-5,9-11,15,19,21H,6-8,12-14,16-17H2,1H3,(H,27,31)
• InChIKey: SWGSMZOKDGPUKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91647774
• LogD (pH = 7.4): 0.7347159
• Log P: 2.2109709
• 摩尔折射率: 136.54 cm^3
• 极化性: 47.703854 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: 2.03
• LOG S: -5.2
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6