N-(1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 438581
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1(ncc(c1)NC(=O)C)c1ccc(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)cc1
• Canonical SMILES: CC(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H29N5O2/c1-19(32)28-23-17-27-31(18-23)24-9-7-21(8-10-24)26(33)30-14-12-29(13-15-30)25-11-6-20-4-2-3-5-22(20)16-25/h2-5,7-10,17-18,25H,6,11-16H2,1H3,(H,28,32)
• InChIKey: ZZUJLDZEGNKJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-(1-{4-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]phenyl}pyrazol-4-yl)acetamide
• 别名: N-[1-(4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.886128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8288896
• LogD (pH = 7.4): 2.5309167
• Log P: 2.9992452
• 摩尔折射率: 131.153 cm^3
• 极化性: 49.359753 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.63
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4