3-(4-cyclohexylphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 374151
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H33N3O/c1-25-15-22(16-26-13-12-18(14-26)17-27-2)23(24-25)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h8-11,15,18-19H,3-7,12-14,16-17H2,1-2H3
• InChIKey: LVXFIPBFRIGEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclohexylphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrazole
• IUPAC传统名: 3-(4-cyclohexylphenyl)-4-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-1-methylpyrazole
• 别名: 3-(4-cyclohexylphenyl)-4-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.153327
• LogD (pH = 7.4): 2.5168922
• Log P: 4.5093427
• 摩尔折射率: 123.0536 cm^3
• 极化性: 44.51902 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.13
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5