3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methylurea

• ChemBase编号: 522706
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(NC(=O)N(CCCn2nc(cc2C)C)C)n(ncc1)C1CCCC1
• Canonical SMILES: O=C(N(CCCn1nc(cc1C)C)C)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C18H28N6O/c1-14-13-15(2)23(21-14)12-6-11-22(3)18(25)20-17-9-10-19-24(17)16-7-4-5-8-16/h9-10,13,16H,4-8,11-12H2,1-3H3,(H,20,25)
• InChIKey: MCTUYYXBZCFDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-methylurea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylurea
• 别名: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.230822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8139664
• LogD (pH = 7.4): 1.8170478
• Log P: 1.8170879
• 摩尔折射率: 121.56 cm^3
• 极化性: 37.015186 Å^3
• 极化表面积: 67.98 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: 2.49
• LOG S: -3.84
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6