3-{1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 524253
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(n(ncc1)Cc1ccc(Cl)cc1)NC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(cc1)Cl)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C19H23ClN4O2/c20-15-5-3-14(4-6-15)12-24-17(7-10-21-24)23-18(25)22-16-11-19(26-13-16)8-1-2-9-19/h3-7,10,16H,1-2,8-9,11-13H2,(H2,22,23,25)
• InChIKey: RXWXULSFMBIDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]-1H-pyrazol-5-yl}-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]pyrazol-3-yl}-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-[1-(4-chlorobenzyl)-1H-pyrazol-5-yl]-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 13.281673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.126392
• LogD (pH = 7.4): 3.1264513
• Log P: 3.1264524
• 摩尔折射率: 111.9814 cm^3
• 极化性: 38.527782 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.68
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4