2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 732358
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(Cn2nccc2)cccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H22N6O/c1-12-16(13(2)23-22-12)17(19)18(25)20-10-14-6-3-4-7-15(14)11-24-9-5-8-21-24/h3-9,17H,10-11,19H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: BCYSYUPASXRXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.611888
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.143054
• LogD (pH = 7.4): 0.424812
• Log P: 0.71760905
• 摩尔折射率: 108.6374 cm^3
• 极化性: 36.668457 Å^3
• 极化表面积: 101.62 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: 4
• 质子供体: 3
• Log P: 0.59
• LOG S: -2.17
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 6