(cyclopentylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 498544
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: n1(c(c(cn1)C(NCC1CCCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCC1CCCC1)C
• InChI: InChI=1S/C18H23F2N3/c1-12(21-10-14-5-3-4-6-14)16-11-22-23(13(16)2)18-8-7-15(19)9-17(18)20/h7-9,11-12,14,21H,3-6,10H2,1-2H3
• InChIKey: FVMNRWZFJPYGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopentylmethyl)({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: (cyclopentylmethyl)({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: (cyclopentylmethyl){1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9970424
• LogD (pH = 7.4): 1.9770021
• Log P: 4.188668
• 摩尔折射率: 88.813 cm^3
• 极化性: 34.006336 Å^3
• 极化表面积: 29.85 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: 4.74
• LOG S: -5.1
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5