1-(2-methoxyethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 527980
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(NC(=O)N(Cc2sc(cc2)C)CCOC)c2c(nn1C)CCC2
• Canonical SMILES: COCCN(C(=O)Nc1n(C)nc2c1CCC2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-7-8-13(24-12)11-21(9-10-23-3)17(22)18-16-14-5-4-6-15(14)19-20(16)2/h7-8H,4-6,9-11H2,1-3H3,(H,18,22)
• InChIKey: LLGMNDDTDIJIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-(2-methoxyethyl)-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-(2-methoxyethyl)-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.69889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9594
• LogD (pH = 7.4): 2.9597504
• Log P: 2.9597552
• 摩尔折射率: 107.6075 cm^3
• 极化性: 35.818172 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6