1-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-4-[(3,5-difluorophenyl)methyl]piperazine

• ChemBase编号: 832204
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(c([nH]nc1C)C1CC1)C(=O)N1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCN(CC2)C(=O)c2c(C)n[nH]c2C2CC2)cc(c1)F
• InChI: InChI=1S/C19H22F2N4O/c1-12-17(18(23-22-12)14-2-3-14)19(26)25-6-4-24(5-7-25)11-13-8-15(20)10-16(21)9-13/h8-10,14H,2-7,11H2,1H3,(H,22,23)
• InChIKey: UXAIIYWNKQZOIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.848911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9062512
• LogD (pH = 7.4): 2.1821632
• Log P: 2.1871197
• 摩尔折射率: 96.6473 cm^3
• 极化性: 35.444572 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4