{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrrolidin-3-ylmethyl)amine

• ChemBase编号: 349712
• 分子式: C16H21FN4
• 平均质量: 288.3631432
• 单一同位素质量: 288.17502491
• SMILES: n1(ncc(c1)CN(CC1CNCC1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1cnn(c1)c1ccc(cc1)F)CC1CNCC1
• InChI: InChI=1S/C16H21FN4/c1-20(10-13-6-7-18-8-13)11-14-9-19-21(12-14)16-4-2-15(17)3-5-16/h2-5,9,12-13,18H,6-8,10-11H2,1H3
• InChIKey: NWCYXIZGNBXSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)(pyrrolidin-3-ylmethyl)amine
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(pyrrolidin-3-ylmethyl)amine
• 别名: 1-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(3-pyrrolidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1288946
• LogD (pH = 7.4): -1.5461671
• Log P: 1.8445101
• 摩尔折射率: 83.4534 cm^3
• 极化性: 32.265236 Å^3
• 极化表面积: 33.09 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: 1
• Log P: 1.8
• LOG S: -1.83
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5