(2S)-2-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol

• ChemBase编号: 586590
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](CCSC)CO)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1c(ncn1[C@@H](CCSC)CO)c1ccccc1
• InChI: InChI=1S/C21H28N4OS/c1-4-11-25-16(2)19(13-23-25)21-20(17-8-6-5-7-9-17)22-15-24(21)18(14-26)10-12-27-3/h5-9,13,15,18,26H,4,10-12,14H2,1-3H3/t18-/m0/s1
• InChIKey: HYWJHPGROAYANF-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• IUPAC传统名: (2S)-2-[5-(5-methyl-1-propylpyrazol-4-yl)-4-phenylimidazol-1-yl]-4-(methylsulfanyl)butan-1-ol
• 别名: (2S)-2-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-4-(methylthio)butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.997397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4337242
• LogD (pH = 7.4): 3.5614443
• Log P: 3.5634072
• 摩尔折射率: 124.8129 cm^3
• 极化性: 45.919804 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.41
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 9