{2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(furan-2-yl)ethyl}diethylamine

• ChemBase编号: 848640
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(c2n(cnc2c2ccccc2)CC(c2occc2)N(CC)CC)c(n(nc1)C)C
• Canonical SMILES: CCN(C(c1ccco1)Cn1cnc(c1c1cnn(c1C)C)c1ccccc1)CC
• InChI: InChI=1S/C24H29N5O/c1-5-28(6-2)21(22-13-10-14-30-22)16-29-17-25-23(19-11-8-7-9-12-19)24(29)20-15-26-27(4)18(20)3/h7-15,17,21H,5-6,16H2,1-4H3
• InChIKey: FDLKKVUKEHMMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(furan-2-yl)ethyl}diethylamine
• IUPAC传统名: {2-[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-(furan-2-yl)ethyl}diethylamine
• 别名: 2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-diethyl-1-(2-furyl)ethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.7843161
• LogD (pH = 7.4): 2.5588923
• Log P: 3.8829226
• 摩尔折射率: 131.9305 cm^3
• 极化性: 48.393337 Å^3
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 3.85
• LOG S: -4.42
• 极化表面积: 52.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4