3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 661635
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(NC(=O)N(Cc2nccs2)CCOC)n(ncc1C)C1CCCC1
• Canonical SMILES: COCCN(C(=O)Nc1c(C)cnn1C1CCCC1)Cc1nccs1
• InChI: InChI=1S/C17H25N5O2S/c1-13-11-19-22(14-5-3-4-6-14)16(13)20-17(23)21(8-9-24-2)12-15-18-7-10-25-15/h7,10-11,14H,3-6,8-9,12H2,1-2H3,(H,20,23)
• InChIKey: LWGOTDNDSRIMTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N'-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.724382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1192489
• LogD (pH = 7.4): 2.1194906
• Log P: 2.119494
• 摩尔折射率: 109.1937 cm^3
• 极化性: 36.963417 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7