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

• ChemBase编号: 547598
• 分子式: C21H25N3
• 平均质量: 319.4433
• 单一同位素质量: 319.20484782
• SMILES: n1(c(c(cn1)C(NC1CCCC1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC1CCCC1
• InChI: InChI=1S/C21H25N3/c1-15(23-18-10-4-5-11-18)20-14-22-24(16(20)2)21-13-7-9-17-8-3-6-12-19(17)21/h3,6-9,12-15,18,23H,4-5,10-11H2,1-2H3
• InChIKey: ZKGWVTXKIKRAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclopentanamine
• IUPAC传统名: N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}cyclopentanamine
• 别名: N-{1-[5-methyl-1-(1-naphthyl)-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): 1.3989816
• LogD (pH = 7.4): 2.4620202
• Log P: 4.5777283
• 摩尔折射率: 100.0996 cm^3
• 极化性: 40.513885 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: 4.74
• LOG S: -4.96
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4