4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 526728
• 分子式: C16H27N3
• 平均质量: 261.40568
• 单一同位素质量: 261.22049788
• SMILES: c1(c(n(nc1)C)C)CN1CC(CC1)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(C1)C1CCCCC1
• InChI: InChI=1S/C16H27N3/c1-13-16(10-17-18(13)2)12-19-9-8-15(11-19)14-6-4-3-5-7-14/h10,14-15H,3-9,11-12H2,1-2H3
• InChIKey: KYHJJVQQSGHLNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethylpyrazole
• 别名: 4-[(3-cyclohexylpyrrolidin-1-yl)methyl]-1,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.445797
• LogD (pH = 7.4): 0.90771675
• Log P: 2.914402
• 摩尔折射率: 91.8168 cm^3
• 极化性: 30.99315 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: 3.15
• LOG S: -2.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3