N-{4-methoxy-3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 863160
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: n1[nH]c(cc1CNC(=O)Nc1cc(NC(=O)C)ccc1OC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cc(ccc1OC)NC(=O)C
• InChI: InChI=1S/C16H21N5O4/c1-10(22)18-11-4-5-15(25-3)14(7-11)19-16(23)17-8-12-6-13(9-24-2)21-20-12/h4-7H,8-9H2,1-3H3,(H,18,22)(H,20,21)(H2,17,19,23)
• InChIKey: BDSMWOORNKHVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-methoxy-3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N-{4-methoxy-3-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: N-(4-methoxy-3-{[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.493351
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.086994074
• LogD (pH = 7.4): 0.086998455
• Log P: 0.087032676
• 摩尔折射率: 95.043 cm^3
• 极化性: 34.590862 Å^3
• 极化表面积: 117.37 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: 4
• Log P: 0.13
• LOG S: -3.15
• 极化表面积: 117.37 Å^2
• 可自由旋转的化学键: 7