1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 390796
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24FN5O/c20-16-5-3-14(4-6-16)18-15(11-22-23-18)12-24-10-7-21-17(13-24)19(26)25-8-1-2-9-25/h3-6,11,17,21H,1-2,7-10,12-13H2,(H,22,23)
• InChIKey: LQFKXULIJIDKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.5013685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1474968
• LogD (pH = 7.4): 0.6053987
• Log P: 1.5948224
• 摩尔折射率: 99.0106 cm^3
• 极化性: 38.946995 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4