1-ethyl-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-(oxan-2-ylmethyl)urea

• ChemBase编号: 427657
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(NC(=O)N(CC2OCCCC2)CC)n(ncc1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)Nc1ccnn1Cc1cccc(c1)F)CC1CCCCO1
• InChI: InChI=1S/C19H25FN4O2/c1-2-23(14-17-8-3-4-11-26-17)19(25)22-18-9-10-21-24(18)13-15-6-5-7-16(20)12-15/h5-7,9-10,12,17H,2-4,8,11,13-14H2,1H3,(H,22,25)
• InChIKey: XMWDDENMDZCVLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-5-yl}-1-(oxan-2-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-{2-[(3-fluorophenyl)methyl]pyrazol-3-yl}-1-(oxan-2-ylmethyl)urea
• 别名: N-ethyl-N'-[1-(3-fluorobenzyl)-1H-pyrazol-5-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.199279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9289942
• LogD (pH = 7.4): 2.929053
• Log P: 2.9290545
• 摩尔折射率: 109.9811 cm^3
• 极化性: 37.054825 Å^3
• 极化表面积: 59.39 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: 2.37
• LOG S: -3.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6