1-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 349565
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCc1c(n(nc1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cc(nn1C1CCCC1)C)C
• InChI: InChI=1S/C19H30N6O/c1-5-10-24-15(4)17(14(3)23-24)12-20-19(26)21-18-11-13(2)22-25(18)16-8-6-7-9-16/h11,16H,5-10,12H2,1-4H3,(H2,20,21,26)
• InChIKey: UFIFFDPHPOPRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(2-cyclopentyl-5-methylpyrazol-3-yl)-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]urea
• 别名: N-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-N'-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.284026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4644675
• LogD (pH = 7.4): 2.4668736
• Log P: 2.4669049
• 摩尔折射率: 126.1856 cm^3
• 极化性: 38.69156 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 3.39
• LOG S: -4.71
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6