N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine

• ChemBase编号: 780731
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC1CCCCC1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C18H25N3/c1-14(20-16-9-5-3-6-10-16)18-13-19-21(15(18)2)17-11-7-4-8-12-17/h4,7-8,11-14,16,20H,3,5-6,9-10H2,1-2H3
• InChIKey: YTIWLEBSENDEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]cyclohexanamine
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84287393
• LogD (pH = 7.4): 1.8347838
• Log P: 4.03282
• 摩尔折射率: 88.2504 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: 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: -4.22
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4