1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 518894
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(n[nH]c1C(Cn1nc(nc1C)C)C)C1CC1
• Canonical SMILES: Cc1nn(c(n1)C)CC(c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C12H18N6/c1-7(6-18-9(3)13-8(2)17-18)11-14-12(16-15-11)10-4-5-10/h7,10H,4-6H2,1-3H3,(H,14,15,16)
• InChIKey: NRCHCCCCRIWUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)propyl]-3,5-dimethyl-1,2,4-triazole
• 别名: 1-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)propyl]-3,5-dimethyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.851973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9080118
• LogD (pH = 7.4): 1.9078366
• Log P: 1.9093412
• 摩尔折射率: 81.2992 cm^3
• 极化性: 25.41008 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4