1-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-propylurea

• ChemBase编号: 762750
• 分子式: C21H24FN5O2
• 平均质量: 397.4459632
• 单一同位素质量: 397.19140325
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1cc(F)ccc1)NC(=O)NCCC
• Canonical SMILES: CCCNC(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C21H24FN5O2/c1-2-9-23-21(28)24-20-19-17(26-10-12-29-13-11-26)7-4-8-18(19)27(25-20)16-6-3-5-15(22)14-16/h3-8,14H,2,9-13H2,1H3,(H2,23,24,25,28)
• InChIKey: CSGXZEWMYDFKLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-3-propylurea
• IUPAC传统名: 1-[1-(3-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]-3-propylurea
• 别名: N-[1-(3-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]-N'-propylurea

理论计算性质

JChem

• Acid pKa: 11.151609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7118115
• LogD (pH = 7.4): 3.711743
• Log P: 3.7118163
• 摩尔折射率: 112.4894 cm^3
• 极化性: 42.727573 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.78
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5