1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1-methyl-1H-indazol-5-yl)urea

• ChemBase编号: 364349
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N(C1CC1)Cc1cc(c(cc1)O)OC)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: COc1cc(ccc1O)CN(C(=O)Nc1ccc2c(c1)cnn2C)C1CC1
• InChI: InChI=1S/C20H22N4O3/c1-23-17-7-4-15(10-14(17)11-21-23)22-20(26)24(16-5-6-16)12-13-3-8-18(25)19(9-13)27-2/h3-4,7-11,16,25H,5-6,12H2,1-2H3,(H,22,26)
• InChIKey: WUSYGKQLUCBPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1-methyl-1H-indazol-5-yl)urea
• IUPAC传统名: 1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(1-methylindazol-5-yl)urea
• 别名: N-cyclopropyl-N-(4-hydroxy-3-methoxybenzyl)-N'-(1-methyl-1H-indazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 9.928113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5002701
• LogD (pH = 7.4): 2.4990246
• Log P: 2.5003018
• 摩尔折射率: 114.8901 cm^3
• 极化性: 39.92169 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.39
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5