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

• ChemBase编号: 448287
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C24H32N6O2/c1-17(2)14-18-15-19(28-27-18)16-29-12-9-20(10-13-29)30-23(8-11-25-30)26-24(31)21-6-4-5-7-22(21)32-3/h4-8,11,15,17,20H,9-10,12-14,16H2,1-3H3,(H,26,31)(H,27,28)
• InChIKey: JPTSMEUPLYMYQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.363055
• LogD (pH = 7.4): 2.8220468
• Log P: 3.015217
• 摩尔折射率: 138.2636 cm^3
• 极化性: 47.720985 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.48
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6