3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(1-methyl-1H-indazol-5-yl)urea

• ChemBase编号: 634610
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c(c(sc1C)CNC(=O)Nc1cc2c(n(nc2)C)cc1)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1ccc2c(c1)cnn2C)C
• InChI: InChI=1S/C16H19N5OS/c1-4-13-15(23-10(2)19-13)9-17-16(22)20-12-5-6-14-11(7-12)8-18-21(14)3/h5-8H,4,9H2,1-3H3,(H2,17,20,22)
• InChIKey: FQINWKVZMXWMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(1-methyl-1H-indazol-5-yl)urea
• IUPAC传统名: 3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(1-methylindazol-5-yl)urea
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(1-methyl-1H-indazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.273416
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.01712
• LogD (pH = 7.4): 2.0184827
• Log P: 2.0185008
• 摩尔折射率: 102.9897 cm^3
• 极化性: 35.141373 Å^3
• 极化表面积: 71.84 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: 2.47
• LOG S: -3.71
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4