{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3-fluorophenyl)propan-2-yl]amine

• ChemBase编号: 361915
• 分子式: C16H20FN3
• 平均质量: 273.3485032
• 单一同位素质量: 273.16412588
• SMILES: n1[nH]c2c(c1CNC(Cc1cc(F)ccc1)C)CCC2
• Canonical SMILES: CC(Cc1cccc(c1)F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H20FN3/c1-11(8-12-4-2-5-13(17)9-12)18-10-16-14-6-3-7-15(14)19-20-16/h2,4-5,9,11,18H,3,6-8,10H2,1H3,(H,19,20)
• InChIKey: MPHUUOOBUFYVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3-fluorophenyl)propan-2-yl]amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(3-fluorophenyl)propan-2-yl]amine
• 别名: 1-(3-fluorophenyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 15.418377
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.40692848
• LogD (pH = 7.4): 2.054758
• Log P: 3.261441
• 摩尔折射率: 79.3867 cm^3
• 极化性: 29.830141 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 3.2
• LOG S: -2.92
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5