1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 446240
• 分子式: C19H25FN4
• 平均质量: 328.4270032
• 单一同位素质量: 328.20632504
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H25FN4/c1-22-19(16-5-6-16)17(12-21-22)14-24-9-7-23(8-10-24)13-15-3-2-4-18(20)11-15/h2-4,11-12,16H,5-10,13-14H2,1H3
• InChIKey: AILJBHUENCFIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4925031
• LogD (pH = 7.4): 2.1998518
• Log P: 2.6801279
• 摩尔折射率: 106.7263 cm^3
• 极化性: 36.223213 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.87
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5