5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 412637
• 分子式: C10H13N5
• 平均质量: 203.24372
• 单一同位素质量: 203.11709544
• SMILES: C1(c2nc(n[nH]2)C)(CC1)Cn1cncc1
• Canonical SMILES: Cc1n[nH]c(n1)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C10H13N5/c1-8-12-9(14-13-8)10(2-3-10)6-15-5-4-11-7-15/h4-5,7H,2-3,6H2,1H3,(H,12,13,14)
• InChIKey: ZUGQJGJEHKIVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-(imidazol-1-ylmethyl)cyclopropyl]-5-methyl-2H-1,2,4-triazole
• 别名: 5-[1-(1H-imidazol-1-ylmethyl)cyclopropyl]-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.187116
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28873673
• LogD (pH = 7.4): 0.86285347
• Log P: 0.93851525
• 摩尔折射率: 57.3077 cm^3
• 极化性: 20.921738 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3