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

• ChemBase编号: 454075
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: n1(c(c(cn1)C(NC1CCCC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCCC1)C
• InChI: InChI=1S/C17H21F2N3/c1-11(21-14-5-3-4-6-14)15-10-20-22(12(15)2)17-8-7-13(18)9-16(17)19/h7-11,14,21H,3-6H2,1-2H3
• InChIKey: QAFXXYZHGKLIMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6951168
• LogD (pH = 7.4): 1.7593485
• Log P: 3.8736553
• 摩尔折射率: 84.0822 cm^3
• 极化性: 32.16857 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.63
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4