1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 519568
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NC2CC3(OC2)CCCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nc(cc1C)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H26N4O2/c1-14-11-15(2)24(23-14)18-7-5-16(6-8-18)21-19(25)22-17-12-20(26-13-17)9-3-4-10-20/h5-8,11,17H,3-4,9-10,12-13H2,1-2H3,(H2,21,22,25)
• InChIKey: RKSXSZXJZQXQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 14.727532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6962192
• LogD (pH = 7.4): 2.6975172
• Log P: 2.6975336
• 摩尔折射率: 102.5102 cm^3
• 极化性: 39.066887 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.53
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3