3-[(3E)-5-tert-butyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea

• ChemBase编号: 1577
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: Clc1ccc(cc1)NC(=O)/N=c/1\cc([nH]n1c1ccccc1)C(C)(C)C
• Canonical SMILES: Clc1ccc(cc1)NC(=O)/N=c/1\cc([nH]n1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+
• InChIKey: PEGHHVFLTANTIZ-PTGBLXJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3E)-5-tert-butyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-ylidene]-1-(4-chlorophenyl)urea
• IUPAC传统名: C20H21ClN4O
• 别名: N-[(3z)-5-Tert-Butyl-2-Phenyl-1,2-Dihydro-3h-Pyrazol-3-Ylidene]-N'-(4-Chlorophenyl)Urea

登记号

• PubChem SID: 160965034; 46508963
• PubChem CID: 656949

理论计算性质

JChem

• Acid pKa: 7.145978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.751115
• LogD (pH = 7.4): 4.3148036
• Log P: 4.726162
• 摩尔折射率: 127.5032 cm^3
• 极化性: 39.733723 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.34
• LOG S: -4.48
• 溶解度: 1.23e-02 g/l

详细说明

DrugBank - DB01807

Drug information: experimental