5-(3-acetylphenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 834796
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-18(13(2)22-21-12)10-25(4)20(27)19-9-16(23-24-19)11-28-17-7-5-6-15(8-17)14(3)26/h5-9H,10-11H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: MKXXECTWGNOHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082557
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3624812
• LogD (pH = 7.4): 1.364397
• Log P: 1.3653116
• 摩尔折射率: 107.6425 cm^3
• 极化性: 39.458702 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -4.95
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 7