N-(2,5-dimethyl-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 603511
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2n(cnc2c2ccccc2)C[C@@H]2NCCC2)c(n(c(c1)C)NC(=O)C)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C22H27N5O/c1-15-12-20(16(2)27(15)25-17(3)28)22-21(18-8-5-4-6-9-18)24-14-26(22)13-19-10-7-11-23-19/h4-6,8-9,12,14,19,23H,7,10-11,13H2,1-3H3,(H,25,28)/t19-/m1/s1
• InChIKey: LLHMQCPFEOFYCA-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethyl-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-3-{5-phenyl-3-[(2R)-pyrrolidin-2-ylmethyl]imidazol-4-yl}pyrrol-1-yl)acetamide
• 别名: N-(2,5-dimethyl-3-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.7909975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3661785
• LogD (pH = 7.4): -1.0925779
• Log P: 2.0003493
• 摩尔折射率: 112.9578 cm^3
• 极化性: 45.138332 Å^3
• 极化表面积: 63.88 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: 3
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.93
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 5