1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(3,4-dichlorophenyl)piperazine

• ChemBase编号: 752969
• 分子式: C17H18Cl2N4O
• 平均质量: 365.25702
• 单一同位素质量: 364.08576658
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1Cl)N1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H18Cl2N4O/c18-13-4-3-12(9-14(13)19)22-5-7-23(8-6-22)17(24)16-10-15(20-21-16)11-1-2-11/h3-4,9-11H,1-2,5-8H2,(H,20,21)
• InChIKey: MRJAMEWGERPQNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.685179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.352786
• LogD (pH = 7.4): 3.3507264
• Log P: 3.3529189
• 摩尔折射率: 96.6436 cm^3
• 极化性: 35.88478 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: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3