N-{4-methyl-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}cyclopentanecarboxamide

• ChemBase编号: 769092
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c2c(nc[nH]2)C)n(c2cc(NC(=O)C3CCCC3)ccc2C)ccn1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(c(c1)n1ccnc1c1[nH]cnc1C)C
• InChI: InChI=1S/C20H23N5O/c1-13-7-8-16(24-20(26)15-5-3-4-6-15)11-17(13)25-10-9-21-19(25)18-14(2)22-12-23-18/h7-12,15H,3-6H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: QLICYWFTVRVCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methyl-3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}cyclopentanecarboxamide
• IUPAC传统名: N-{4-methyl-3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]phenyl}cyclopentanecarboxamide
• 别名: N-[4-methyl-3-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)phenyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.106863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6835928
• LogD (pH = 7.4): 3.1042576
• Log P: 3.1141472
• 摩尔折射率: 123.0372 cm^3
• 极化性: 39.543488 Å^3
• 极化表面积: 75.6 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: 4.26
• LOG S: -5.39
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4