3,5-dimethyl-1-({3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-pyrazole

• ChemBase编号: 457009
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N1CCCC1CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-13-17(2)27(25-16)15-19-14-21(24-23-19)22(28)26-12-6-9-20(26)11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,20H,6,9-12,15H2,1-2H3,(H,23,24)
• InChIKey: KUJHDSLZSKJUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-({3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-({5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)pyrazole
• 别名: 3,5-dimethyl-1-[(3-{[2-(2-phenylethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.109987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2850096
• LogD (pH = 7.4): 3.279592
• Log P: 3.2878058
• 摩尔折射率: 122.5597 cm^3
• 极化性: 41.577736 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.46
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6