(cyclopentylmethyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 529765
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1(c(c(cn1)C(NCC1CCCC1)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCC1CCCC1
• InChI: InChI=1S/C18H25N3/c1-14(19-12-16-8-6-7-9-16)18-13-20-21(15(18)2)17-10-4-3-5-11-17/h3-5,10-11,13-14,16,19H,6-9,12H2,1-2H3
• InChIKey: NEWMCELKCWKRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopentylmethyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: (cyclopentylmethyl)[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (cyclopentylmethyl)[1-(5-methyl-1-phenyl-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): 0.7114368
• LogD (pH = 7.4): 1.6899462
• Log P: 3.903264
• 摩尔折射率: 88.3802 cm^3
• 极化性: 34.75647 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: 4.18
• LOG S: -4.45
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5