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

• ChemBase编号: 557054
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](C(=O)N)C)c(n(c(c1)C)C(C)C)C
• Canonical SMILES: NC(=O)[C@H](n1cnc(c1c1cc(n(c1C)C(C)C)C)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O/c1-13(2)25-14(3)11-18(15(25)4)20-19(17-9-7-6-8-10-17)23-12-24(20)16(5)21(22)26/h6-13,16H,1-5H3,(H2,22,26)/t16-/m1/s1
• InChIKey: IEQYZAIFTSPCHM-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.462814
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2208722
• LogD (pH = 7.4): 3.391812
• Log P: 3.3946247
• 摩尔折射率: 105.2104 cm^3
• 极化性: 42.520885 Å^3
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.64
• 极化表面积: 65.84 Å^2
• 可自由旋转的化学键: 5