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

• ChemBase编号: 439495
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H18F2N4O/c17-13-6-5-11(9-14(13)18)10-19-16(23)21-15-7-8-20-22(15)12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H2,19,21,23)
• InChIKey: MBGWEEBPZHJCCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(3,4-difluorophenyl)methyl]urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[(3,4-difluorophenyl)methyl]urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-(3,4-difluorobenzyl)urea

理论计算性质

JChem

• Acid pKa: 13.294654
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9827542
• LogD (pH = 7.4): 2.9828153
• Log P: 2.9828167
• 摩尔折射率: 94.1097 cm^3
• 极化性: 30.569578 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.12
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4