N-cyclohexyl-3-[4-phenyl-5-(trimethyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 674195
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(c2c(ncn2CCC(=O)NC2CCCCC2)c2ccccc2)c(nn(c1C)C)C
• Canonical SMILES: O=C(NC1CCCCC1)CCn1cnc(c1c1c(C)nn(c1C)C)c1ccccc1
• InChI: InChI=1S/C24H31N5O/c1-17-22(18(2)28(3)27-17)24-23(19-10-6-4-7-11-19)25-16-29(24)15-14-21(30)26-20-12-8-5-9-13-20/h4,6-7,10-11,16,20H,5,8-9,12-15H2,1-3H3,(H,26,30)
• InChIKey: PBQXMSSFYVWUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[4-phenyl-5-(trimethyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[4-phenyl-5-(trimethylpyrazol-4-yl)imidazol-1-yl]propanamide
• 别名: N-cyclohexyl-3-[4-phenyl-5-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.84263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2344193
• LogD (pH = 7.4): 3.3665051
• Log P: 3.3685455
• 摩尔折射率: 130.8491 cm^3
• 极化性: 48.236477 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.51
• LOG S: -6.86
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6