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

• ChemBase编号: 490001
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(Cc1c(C)n(n(c1=O)c1ccccc1)C)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H25N5O/c1-14-17(20(26)25(24(14)3)15-8-5-4-6-9-15)12-23(2)13-19-16-10-7-11-18(16)21-22-19/h4-6,8-9H,7,10-13H2,1-3H3,(H,21,22)
• InChIKey: LXMDSPCIKZCNBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5188718
• LogD (pH = 7.4): 1.8071172
• Log P: 1.9244059
• 摩尔折射率: 104.9659 cm^3
• 极化性: 38.983456 Å^3
• 极化表面积: 55.47 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: 1.91
• LOG S: -3.39
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5