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

• ChemBase编号: 819313
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nnn(c1)Cc1n[nH]c2c1CCC2)c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)c1nnn(c1)Cc1n[nH]c2c1CCC2)n1cccn1
• InChI: InChI=1S/C19H19N7O/c1-27-13-6-7-19(26-9-3-8-20-26)15(10-13)18-12-25(24-23-18)11-17-14-4-2-5-16(14)21-22-17/h3,6-10,12H,2,4-5,11H2,1H3,(H,21,22)
• InChIKey: OVRFYXGXJJXTFV-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-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-[5-methoxy-2-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 3-({4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.955506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8627892
• LogD (pH = 7.4): 2.863354
• Log P: 2.8633611
• 摩尔折射率: 113.598 cm^3
• 极化性: 39.60859 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.74
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 5