1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 594276
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(20-14-19(22-23-20)16-5-6-16)25-11-9-24(10-12-25)18-8-7-15-3-1-2-4-17(15)13-18/h1-4,14,16,18H,5-13H2,(H,22,23)
• InChIKey: GWCXZKKINDJNTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.688504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7551146
• LogD (pH = 7.4): 2.4160604
• Log P: 2.8110678
• 摩尔折射率: 103.4839 cm^3
• 极化性: 38.93113 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3