N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 367143
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1([nH]nc(c1)CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C(C)(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C24H32N4O3/c1-24(2,3)21-14-18(26-27-21)15-25-22(29)17-5-4-6-20(13-17)31-19-9-11-28(12-10-19)23(30)16-7-8-16/h4-6,13-14,16,19H,7-12,15H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: VCQBOYABWGJVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 13.791495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4984565
• LogD (pH = 7.4): 2.4985723
• Log P: 2.498574
• 摩尔折射率: 119.939 cm^3
• 极化性: 45.698357 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -5.93
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7