4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 325064
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)Cc1n[nH]c2c1CCC2
• Canonical SMILES: Cc1c(c2nnn(c2)Cc2n[nH]c3c2CCC3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-13-19(20(28)27(25(13)2)14-7-4-3-5-8-14)18-12-26(24-23-18)11-17-15-9-6-10-16(15)21-22-17/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,21,22)
• InChIKey: SBRUMHWAXNUEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1H-1,2,3-triazol-4-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,2,3-triazol-4-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 15.953715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2012892
• LogD (pH = 7.4): 2.2017958
• Log P: 2.2018025
• 摩尔折射率: 118.4478 cm^3
• 极化性: 39.30632 Å^3
• 极化表面积: 82.94 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: 0.86
• LOG S: -2.67
• 极化表面积: 86.32 Å^2
• 可自由旋转的化学键: 4