3-ethyl-3-(oxolan-2-ylmethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea

• ChemBase编号: 348181
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: C(=O)(N(CC1OCCC1)CC)Nc1ccc(c2c[nH]nc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1c[nH]nc1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O2/c1-2-21(12-16-4-3-9-23-16)17(22)20-15-7-5-13(6-8-15)14-10-18-19-11-14/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,18,19)(H,20,22)
• InChIKey: ISTINZPRHCRYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-(oxolan-2-ylmethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• IUPAC传统名: 3-ethyl-3-(oxolan-2-ylmethyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• 别名: N-ethyl-N'-[4-(1H-pyrazol-4-yl)phenyl]-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.200128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0514858
• LogD (pH = 7.4): 2.0515673
• Log P: 2.0515692
• 摩尔折射率: 91.218 cm^3
• 极化性: 35.10875 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.1
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5