N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 789194
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(ccn1)C)C(=O)NCC1CN(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(CN2CCC(C2)CNC(=O)c2nccn2C)cc(c1)C
• InChI: InChI=1S/C19H26N4O/c1-14-8-15(2)10-17(9-14)13-23-6-4-16(12-23)11-21-19(24)18-20-5-7-22(18)3/h5,7-10,16H,4,6,11-13H2,1-3H3,(H,21,24)
• InChIKey: ZBYQNECAECZYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-1-methylimidazole-2-carboxamide
• 别名: N-{[1-(3,5-dimethylbenzyl)pyrrolidin-3-yl]methyl}-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.639479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92773354
• LogD (pH = 7.4): 0.5576095
• Log P: 2.366024
• 摩尔折射率: 97.6261 cm^3
• 极化性: 36.713898 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5