1-(1-cyclopentyl-3-methyl-1H-pyrazol-5-yl)-3-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}urea

• ChemBase编号: 453749
• 分子式: C17H23F3N6O
• 平均质量: 384.3993296
• 单一同位素质量: 384.18854405
• SMILES: c1(n(nc(c1)C)C1CCCC1)NC(=O)NCCn1nc(cc1C)C(F)(F)F
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCC1)C)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C17H23F3N6O/c1-11-9-15(26(23-11)13-5-3-4-6-13)22-16(27)21-7-8-25-12(2)10-14(24-25)17(18,19)20/h9-10,13H,3-8H2,1-2H3,(H2,21,22,27)
• InChIKey: XMRFKEGBVXYLOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7966428
• LogD (pH = 7.4): 2.797144
• Log P: 2.7971509
• 摩尔折射率: 117.3996 cm^3
• 极化性: 34.54675 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: 3.38
• LOG S: -4.89
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6