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

• ChemBase编号: 377226
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2ccc(cc2)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C24H30N6O2/c1-18-2-4-21(5-3-18)29-16-19(14-26-29)15-28-11-7-22(8-12-28)30-23(6-10-25-30)27-24(31)20-9-13-32-17-20/h2-6,10,14,16,20,22H,7-9,11-13,15,17H2,1H3,(H,27,31)
• InChIKey: KBEUQDUOPAQMTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(1-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• 别名: N-[1-(1-{[1-(4-methylphenyl)-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): -0.22491398
• LogD (pH = 7.4): 1.5353723
• Log P: 2.2109709
• 摩尔折射率: 136.54 cm^3
• 极化性: 47.703083 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: -5.66
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6