1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 600978
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCc1c2c([nH]c1C)c(cc(c2)F)F
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F)C)C
• InChI: InChI=1S/C18H21F2N5O2/c1-9-12(13-7-11(19)8-14(20)16(13)22-9)5-6-21-18(26)23-15-10(2)25(3)24-17(15)27-4/h7-8,22H,5-6H2,1-4H3,(H2,21,23,26)
• InChIKey: OBNIRIUXMRQWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.412773
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7621431
• LogD (pH = 7.4): 2.7617552
• Log P: 2.7621558
• 摩尔折射率: 111.3608 cm^3
• 极化性: 36.996567 Å^3
• 极化表面积: 83.97 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: 3
• Log P: 2.96
• LOG S: -4.48
• 极化表面积: 83.97 Å^2
• 可自由旋转的化学键: 5