N-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide

• ChemBase编号: 630558
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCNC(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)NCCn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-3-15(24)19-9-10-23-12-21-16(14-7-5-4-6-8-14)17(23)18-20-11-13(2)22-18/h4-8,11-12H,3,9-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: UODPQBXFSOXWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}propanamide
• IUPAC传统名: N-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}propanamide
• 别名: N-[2-(4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.426458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4519655
• LogD (pH = 7.4): 1.78522
• Log P: 1.7915977
• 摩尔折射率: 103.2196 cm^3
• 极化性: 37.374443 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 1.66
• LOG S: -2.98
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6