1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2-phenylpropyl)-1H-1,2,3-triazole

• ChemBase编号: 751124
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n[nH]c2c1CCC2)Cn1nnc(c1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Cc1nnn(c1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N5/c1-13(14-6-3-2-4-7-14)10-15-11-23(22-19-15)12-18-16-8-5-9-17(16)20-21-18/h2-4,6-7,11,13H,5,8-10,12H2,1H3,(H,20,21)
• InChIKey: IZAUYDUYWYLAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2-phenylpropyl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(2-phenylpropyl)-1,2,3-triazole
• 别名: 3-{[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.957765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.598914
• LogD (pH = 7.4): 3.5994294
• Log P: 3.599436
• 摩尔折射率: 102.4719 cm^3
• 极化性: 34.0215 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5