(2R)-2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}propanamide

• ChemBase编号: 339889
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)[C@@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@H](n1cnc(c1CCn1nc(cc1C)C)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-13-11-14(2)24(22-13)10-9-17-18(16-7-5-4-6-8-16)21-12-23(17)15(3)19(20)25/h4-8,11-12,15H,9-10H2,1-3H3,(H2,20,25)/t15-/m1/s1
• InChIKey: YRBWKEWPUGRNBJ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}propanamide
• IUPAC传统名: (2R)-2-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}propanamide
• 别名: (2R)-2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.844319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3168635
• LogD (pH = 7.4): 1.8001952
• Log P: 1.814558
• 摩尔折射率: 109.0745 cm^3
• 极化性: 38.277714 Å^3
• 极化表面积: 78.73 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: 1.26
• LOG S: -2.74
• 极化表面积: 78.73 Å^2
• 可自由旋转的化学键: 6