1-ethyl-5-{4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 549741
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(c2ncnn2CC)n(cnc1c1ccccc1)C[C@@H]1NCCC1
• Canonical SMILES: CCn1ncnc1c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C18H22N6/c1-2-24-18(20-12-22-24)17-16(14-7-4-3-5-8-14)21-13-23(17)11-15-9-6-10-19-15/h3-5,7-8,12-13,15,19H,2,6,9-11H2,1H3/t15-/m1/s1
• InChIKey: FYVAFKKSTCPHCP-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0070941
• LogD (pH = 7.4): -0.8302954
• Log P: 2.2556083
• 摩尔折射率: 116.4145 cm^3
• 极化性: 37.850956 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.17
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5