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

• ChemBase编号: 405458
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2C(c3c(C)cccc3)CCC2)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)Cc1[nH]nc(c1)C(=O)N1CCCC1c1ccccc1C)C
• InChI: InChI=1S/C21H25N5O/c1-14-7-4-5-8-18(14)20-9-6-10-25(20)21(27)19-12-17(22-23-19)13-26-16(3)11-15(2)24-26/h4-5,7-8,11-12,20H,6,9-10,13H2,1-3H3,(H,22,23)
• InChIKey: GFBKULDNYXTRIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.08532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0651953
• LogD (pH = 7.4): 3.0593104
• Log P: 3.0679975
• 摩尔折射率: 118.2449 cm^3
• 极化性: 39.657215 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4