4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide

• ChemBase编号: 480940
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2n[nH]c(c2)COC)cc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-13-8-14(2)24(23-13)11-15-4-6-16(7-5-15)19(25)20-10-17-9-18(12-26-3)22-21-17/h4-9H,10-12H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: UGKJJHVWAPOEBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.778551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4339272
• LogD (pH = 7.4): 1.4366806
• Log P: 1.4367337
• 摩尔折射率: 112.5127 cm^3
• 极化性: 37.4679 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.86
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7