3-(3-tert-butyl-1H-pyrazol-5-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea

• ChemBase编号: 5692
• 分子式: C20H22ClN5O2
• 平均质量: 399.87398
• 单一同位素质量: 399.14620265
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)c(COc3cccnc3)c2)[nH]n1
• Canonical SMILES: O=C(Nc1[nH]nc(c1)C(C)(C)C)Nc1ccc(c(c1)COc1cccnc1)Cl
• InChI: InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
• InChIKey: NTMADESEDXKNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1H-pyrazol-5-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea
• IUPAC传统名: 3-(5-tert-butyl-2H-pyrazol-3-yl)-1-{4-chloro-3-[(pyridin-3-yloxy)methyl]phenyl}urea
• 别名: N-(3-TERT-BUTYL-1H-PYRAZOL-5-YL)-N'-{4-CHLORO-3-[(PYRIDIN-3-YLOXY)METHYL]PHENYL}UREA

登记号

• PubChem SID: 160969119; 99444535
• PubChem CID: 5326866

理论计算性质

JChem

• Acid pKa: 11.571129
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.3282228
• LogD (pH = 7.4): 4.3952403
• Log P: 4.3962107
• 摩尔折射率: 111.0111 cm^3
• 极化性: 41.279022 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.42
• LOG S: -4.73
• 溶解度: 7.41e-03 g/l

详细说明

DrugBank - DB08064

Drug information: experimental