ethyl 2-[(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]carbamoyl}phenyl)amino]acetate

• ChemBase编号: 502599
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)c1c(NCC(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-2-28-19(26)14-22-18-11-7-6-10-17(18)21(27)23-12-16-13-24-25-20(16)15-8-4-3-5-9-15/h3-11,13,22H,2,12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: MTHHTJLCEHLGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]carbamoyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(2-{[(3-phenyl-1H-pyrazol-4-yl)methyl]carbamoyl}phenyl)amino]acetate
• 别名: ethyl {[2-({[(3-phenyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)phenyl]amino}acetate

理论计算性质

JChem

• Acid pKa: 13.344762
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.2126443
• LogD (pH = 7.4): 3.2127566
• Log P: 3.2127583
• 摩尔折射率: 108.8934 cm^3
• 极化性: 41.617695 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.74
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 9