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

• ChemBase编号: 641353
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(n2nccc2)cccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H20N6O/c1-11-15(12(2)22-21-11)16(18)17(24)19-10-13-6-3-4-7-14(13)23-9-5-8-20-23/h3-9,16H,10,18H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: MBIRLLXWHWPSDP-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-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.21
• 极化表面积: 101.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.629076
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2095021
• LogD (pH = 7.4): 0.3582982
• Log P: 0.65109444
• 摩尔折射率: 93.4831 cm^3
• 极化性: 35.58218 Å^3
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5