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

• ChemBase编号: 537978
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: n1n(c2c(c1)cc(NC(=O)NCc1n(ccn1)C(C)C)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)cnn2C)NCc1nccn1C(C)C
• InChI: InChI=1S/C16H20N6O/c1-11(2)22-7-6-17-15(22)10-18-16(23)20-13-4-5-14-12(8-13)9-19-21(14)3/h4-9,11H,10H2,1-3H3,(H2,18,20,23)
• InChIKey: IUHCIBPPBQOMJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.261183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7015145
• LogD (pH = 7.4): 1.2081784
• Log P: 1.2240533
• 摩尔折射率: 100.684 cm^3
• 极化性: 34.261448 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.75
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4