4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 777533
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(c(C(=O)N)cc2)N2CCCC2)ccn1
• Canonical SMILES: NC(=O)c1ccc(cc1N1CCCC1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H20N6O/c1-12-16(22-11-21-12)18-20-6-9-24(18)13-4-5-14(17(19)25)15(10-13)23-7-2-3-8-23/h4-6,9-11H,2-3,7-8H2,1H3,(H2,19,25)(H,21,22)
• InChIKey: IERWWAROSXZAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: 4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-2-(pyrrolidin-1-yl)benzamide
• 别名: 4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.110307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6268171
• LogD (pH = 7.4): 1.0486473
• Log P: 1.0585635
• 摩尔折射率: 117.5798 cm^3
• 极化性: 36.864544 Å^3
• 极化表面积: 92.83 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: 1.97
• LOG S: -3.33
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4