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

• ChemBase编号: 534516
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)C(C)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H30N6O2/c1-16(2)20-14-17(26-27-20)15-28-12-9-18(10-13-28)29-22(8-11-24-29)25-23(30)19-6-4-5-7-21(19)31-3/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,25,30)(H,26,27)
• InChIKey: UWDFPQHTJBXZME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0440351
• LogD (pH = 7.4): 2.472523
• Log P: 2.648602
• 摩尔折射率: 133.5856 cm^3
• 极化性: 45.880543 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: 2.34
• LOG S: -5.42
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5