3-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-[3-(oxolan-3-yl)propyl]urea

• ChemBase编号: 391207
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)NCCCC1COCC1
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccc(c1)Cl)NCCCC1COCC1
• InChI: InChI=1S/C18H23ClN4O2/c19-16-5-1-3-15(11-16)12-23-17(6-9-21-23)22-18(24)20-8-2-4-14-7-10-25-13-14/h1,3,5-6,9,11,14H,2,4,7-8,10,12-13H2,(H2,20,22,24)
• InChIKey: XLZXBHUVZBUWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-[3-(oxolan-3-yl)propyl]urea
• IUPAC传统名: 3-{2-[(3-chlorophenyl)methyl]pyrazol-3-yl}-1-[3-(oxolan-3-yl)propyl]urea
• 别名: N-[1-(3-chlorobenzyl)-1H-pyrazol-5-yl]-N'-[3-(tetrahydrofuran-3-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.306071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8130503
• LogD (pH = 7.4): 2.8131099
• Log P: 2.813111
• 摩尔折射率: 109.963 cm^3
• 极化性: 37.413525 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.01
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7