2-(4-methoxy-3-methylphenyl)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 761597
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Cc1cc(c(cc1)OC)C)C(C)C
• Canonical SMILES: COc1ccc(cc1C)CC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H29N3O2/c1-13(2)23(12-18-15(4)21-22(6)16(18)5)20(24)11-17-8-9-19(25-7)14(3)10-17/h8-10,13H,11-12H2,1-7H3
• InChIKey: YGFHGNMKZOYUSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.86173
• LogD (pH = 7.4): 2.8637753
• Log P: 2.8638015
• 摩尔折射率: 112.9102 cm^3
• 极化性: 38.54877 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6