N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 563605
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(c(c1C)C)C)CC(=O)Nc1n(nc(c1)C)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(cc1NC(=O)Cn1nc(c(c1C)C)C)C
• InChI: InChI=1S/C20H25N5O/c1-13-7-6-8-18(9-13)11-25-19(10-14(2)22-25)21-20(26)12-24-17(5)15(3)16(4)23-24/h6-10H,11-12H2,1-5H3,(H,21,26)
• InChIKey: WHAOHJMQJIQXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.012878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0413475
• LogD (pH = 7.4): 3.0441232
• Log P: 3.0441597
• 摩尔折射率: 126.5077 cm^3
• 极化性: 38.586155 Å^3
• 极化表面积: 64.74 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: 2.98
• LOG S: -4.31
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5