1-methyl-5-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 559859
• 分子式: C13H23N3
• 平均质量: 221.34182
• 单一同位素质量: 221.18919775
• SMILES: c1(n(cnc1)C)CN1CC(CC(C)C)CC1
• Canonical SMILES: CC(CC1CCN(C1)Cc1cncn1C)C
• InChI: InChI=1S/C13H23N3/c1-11(2)6-12-4-5-16(8-12)9-13-7-14-10-15(13)3/h7,10-12H,4-6,8-9H2,1-3H3
• InChIKey: QYNRSWHMIUEAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-methyl-5-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}imidazole
• 别名: 5-[(3-isobutylpyrrolidin-1-yl)methyl]-1-methyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.169567
• LogD (pH = 7.4): 0.39147753
• Log P: 1.8867764
• 摩尔折射率: 68.0929 cm^3
• 极化性: 26.2809 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.23
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4