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

• ChemBase编号: 701340
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCC(=O)NC1CCCCC1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(CCC(=O)NC2CCCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-2-27-16-24-15-20(27)23-22(18-9-5-3-6-10-18)25-17-28(23)14-13-21(29)26-19-11-7-4-8-12-19/h3,5-6,9-10,15-17,19H,2,4,7-8,11-14H2,1H3,(H,26,29)
• InChIKey: FPTRKTJHIUAEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-cyclohexyl-3-[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]propanamide
• 别名: N-cyclohexyl-3-(3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.800738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5341966
• LogD (pH = 7.4): 2.9762785
• Log P: 2.991769
• 摩尔折射率: 114.6821 cm^3
• 极化性: 46.55397 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.74
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7