3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(2-ethoxypyridin-3-yl)methyl]urea

• ChemBase编号: 581979
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)Nc1cc(nn1C1CCCC1)C
• InChI: InChI=1S/C18H25N5O2/c1-3-25-17-14(7-6-10-19-17)12-20-18(24)21-16-11-13(2)22-23(16)15-8-4-5-9-15/h6-7,10-11,15H,3-5,8-9,12H2,1-2H3,(H2,20,21,24)
• InChIKey: SIMAYKYYWGLUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-1-[(2-ethoxypyridin-3-yl)methyl]urea
• IUPAC传统名: 3-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-[(2-ethoxypyridin-3-yl)methyl]urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-[(2-ethoxypyridin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.283917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4035895
• LogD (pH = 7.4): 2.40469
• Log P: 2.4047048
• 摩尔折射率: 107.6368 cm^3
• 极化性: 36.385708 Å^3
• 极化表面积: 81.07 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: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.35
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6