N-(1-methyl-1H-pyrazol-4-yl)-4-{[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]methyl}benzamide

• ChemBase编号: 429803
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(C(=O)N(CC1)C)C(C)C)Cc1ccc(C(=O)Nc2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)NC(=O)c1ccc(cc1)CN1CCN(C(=O)C1C(C)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)18-20(27)23(3)9-10-25(18)12-15-5-7-16(8-6-15)19(26)22-17-11-21-24(4)13-17/h5-8,11,13-14,18H,9-10,12H2,1-4H3,(H,22,26)
• InChIKey: IAHMZVRMACPADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-4-yl)-4-{[4-methyl-3-oxo-2-(propan-2-yl)piperazin-1-yl]methyl}benzamide
• IUPAC传统名: 4-[(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide
• 别名: 4-[(2-isopropyl-4-methyl-3-oxopiperazin-1-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.463325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31237826
• LogD (pH = 7.4): 1.6872487
• Log P: 1.8375148
• 摩尔折射率: 118.2583 cm^3
• 极化性: 40.08602 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5