3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(1-methyl-1H-indazol-6-yl)urea

• ChemBase编号: 711449
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1c(sc(c1C)C)C(NC(=O)Nc1cc2n(ncc2cc1)C)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)Nc1ccc2c(c1)n(C)nc2
• InChI: InChI=1S/C17H21N5OS/c1-5-14(16-19-10(2)11(3)24-16)21-17(23)20-13-7-6-12-9-18-22(4)15(12)8-13/h6-9,14H,5H2,1-4H3,(H2,20,21,23)
• InChIKey: GWSCPYXTPKLPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(1-methyl-1H-indazol-6-yl)urea
• IUPAC传统名: 3-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(1-methylindazol-6-yl)urea
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N'-(1-methyl-1H-indazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.075919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8722484
• LogD (pH = 7.4): 2.8727672
• Log P: 2.8727746
• 摩尔折射率: 107.5392 cm^3
• 极化性: 36.983536 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: 3.64
• LOG S: -4.81
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4