2-(1H-imidazol-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbenzamide

• ChemBase编号: 678439
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1ccccc1c1[nH]ccn1)Cc1nccn1C
• InChI: InChI=1S/C18H21N5O/c1-3-11-23(13-16-19-10-12-22(16)2)18(24)15-7-5-4-6-14(15)17-20-8-9-21-17/h4-10,12H,3,11,13H2,1-2H3,(H,20,21)
• InChIKey: ZRDZUUTUJYWPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbenzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylbenzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.354114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84568524
• LogD (pH = 7.4): 1.923123
• Log P: 1.9597144
• 摩尔折射率: 104.0499 cm^3
• 极化性: 35.775883 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6