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

• ChemBase编号: 345104
• 分子式: C13H15N7
• 平均质量: 269.3051
• 单一同位素质量: 269.13889352
• SMILES: c1(nnn(c1)Cc1n[nH]c2c1CCC2)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H15N7/c1-19-6-5-14-13(19)12-8-20(18-17-12)7-11-9-3-2-4-10(9)15-16-11/h5-6,8H,2-4,7H2,1H3,(H,15,16)
• InChIKey: JUECQVBEKTVCFR-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-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 3-{[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.952648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3487109
• LogD (pH = 7.4): 1.417007
• Log P: 1.4179648
• 摩尔折射率: 96.59 cm^3
• 极化性: 27.932867 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.38
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3