N-methyl-2-(5-methyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 406756
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H27N5O2/c1-15-5-4-6-17(11-15)13-23-7-9-24(10-8-23)20(27)18-12-16(2)25(22-18)14-19(26)21-3/h4-6,11-12H,7-10,13-14H2,1-3H3,(H,21,26)
• InChIKey: ZTTZTVJOMHYGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-3-{4-[(3-methylphenyl)methyl]piperazine-1-carbonyl}pyrazol-1-yl)acetamide
• 别名: N-methyl-2-(5-methyl-3-{[4-(3-methylbenzyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.142949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09426712
• LogD (pH = 7.4): 1.1581504
• Log P: 1.2642407
• 摩尔折射率: 117.1183 cm^3
• 极化性: 39.841824 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: -0.57
• LOG S: -2.72
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5