4-[1-(cyclohexylmethyl)-1H-pyrazol-4-yl]-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 368411
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: c1(cn(nc1)CC1CCCCC1)C1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)c1cnn(c1)CC1CCCCC1
• InChI: InChI=1S/C16H25N3/c1-18-9-7-15(8-10-18)16-11-17-19(13-16)12-14-5-3-2-4-6-14/h7,11,13-14H,2-6,8-10,12H2,1H3
• InChIKey: WDEJNAIAVRVMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohexylmethyl)-1H-pyrazol-4-yl]-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(cyclohexylmethyl)pyrazol-4-yl]-1-methyl-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(cyclohexylmethyl)-1H-pyrazol-4-yl]-1-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.32802102
• LogD (pH = 7.4): 2.1002953
• Log P: 2.8925633
• 摩尔折射率: 92.1181 cm^3
• 极化性: 30.914997 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.49
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3