3-cyclopropyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 595574
• 分子式: C15H17N3
• 平均质量: 239.31558
• 单一同位素质量: 239.14224756
• SMILES: n1c(n[nH]c1CC1c2c(CC1)cccc2)C1CC1
• Canonical SMILES: c1ccc2c(c1)C(CC2)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H17N3/c1-2-4-13-10(3-1)5-8-12(13)9-14-16-15(18-17-14)11-6-7-11/h1-4,11-12H,5-9H2,(H,16,17,18)
• InChIKey: FQDZGKZKFSHOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(2,3-dihydro-1H-inden-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.375468
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6357787
• LogD (pH = 7.4): 3.6359751
• Log P: 3.6364295
• 摩尔折射率: 72.4943 cm^3
• 极化性: 26.966383 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3