N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 862032
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(N=C(CC1)C)CC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)CN1CCC(=N1)C
• InChI: InChI=1S/C20H24N4O/c1-14-6-7-17(11-15(14)2)20(18-5-4-9-21-12-18)22-19(25)13-24-10-8-16(3)23-24/h4-7,9,11-12,20H,8,10,13H2,1-3H3,(H,22,25)
• InChIKey: LZVLZNUBHVTDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.935123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0705411
• LogD (pH = 7.4): 2.1382346
• Log P: 2.139178
• 摩尔折射率: 99.11 cm^3
• 极化性: 38.07232 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.87
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5