5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 351982
• 分子式: C15H23ClN6
• 平均质量: 322.83632
• 单一同位素质量: 322.16727245
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C15H23ClN6/c1-3-4-7-13-18-11(14(16)19-13)9-22-8-5-6-12(22)15-17-10(2)20-21-15/h12H,3-9H2,1-2H3,(H,18,19)(H,17,20,21)
• InChIKey: DPKBVHRLHCNRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.353807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.129561
• LogD (pH = 7.4): 2.3804946
• Log P: 2.4303868
• 摩尔折射率: 88.8206 cm^3
• 极化性: 33.637547 Å^3
• 极化表面积: 73.49 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -1.86
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 6