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

• ChemBase编号: 454058
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1n(c(c(c1C)CCC(=O)NC(c1c(ccc(c1)C)C)c1cnccc1)C)C
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)c1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H28N4O/c1-15-8-9-16(2)21(13-15)23(19-7-6-12-24-14-19)25-22(28)11-10-20-17(3)26-27(5)18(20)4/h6-9,12-14,23H,10-11H2,1-5H3,(H,25,28)
• InChIKey: XQEJVNAHPXYPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(2,5-dimethylphenyl)(3-pyridinyl)methyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.221979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4823418
• LogD (pH = 7.4): 3.5480542
• Log P: 3.5489714
• 摩尔折射率: 124.151 cm^3
• 极化性: 42.80984 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.13
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6