N,N-dimethyl-2-(4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 486124
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCN(CC1)Cc1c[nH]nc1c1cccc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-25(2)21(28)16-27-12-10-26(11-13-27)15-18-14-23-24-22(18)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,14H,10-13,15-16H2,1-2H3,(H,23,24)
• InChIKey: OKJLAYMFCISGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.3945675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0069124782
• LogD (pH = 7.4): 1.7177739
• Log P: 2.2068915
• 摩尔折射率: 113.2528 cm^3
• 极化性: 45.782524 Å^3
• 极化表面积: 55.47 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: 3.22
• LOG S: -1.74
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5