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

• ChemBase编号: 664840
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H18ClN5O/c17-12-3-4-15(18-10-12)21-5-7-22(8-6-21)16(23)14-9-13(19-20-14)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,19,20)
• InChIKey: GAXUCRGZDSXPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.68518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0933309
• LogD (pH = 7.4): 2.123045
• Log P: 2.1256592
• 摩尔折射率: 89.9954 cm^3
• 极化性: 33.09016 Å^3
• 极化表面积: 65.12 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: 0.65
• LOG S: -2.17
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3