1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(1-methyl-1H-indazol-6-yl)urea

• ChemBase编号: 497925
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1n(c2c(c1)ccc(c2)NC(=O)NCc1n(cnc1)CCOC)C
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C16H20N6O2/c1-21-15-7-13(4-3-12(15)8-19-21)20-16(23)18-10-14-9-17-11-22(14)5-6-24-2/h3-4,7-9,11H,5-6,10H2,1-2H3,(H2,18,20,23)
• InChIKey: IIRKRCFNMLCKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(1-methyl-1H-indazol-6-yl)urea
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(1-methylindazol-6-yl)urea
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(1-methyl-1H-indazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.101944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22141609
• LogD (pH = 7.4): 0.21909909
• Log P: 0.25052944
• 摩尔折射率: 103.1106 cm^3
• 极化性: 34.96037 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.88
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 6