7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 614160
• 分子式: C18H17ClN4O3
• 平均质量: 372.80558
• 单一同位素质量: 372.0989181
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN4O3/c1-10-14(11-2-4-12(19)5-3-11)21-22-15(10)16(25)23-7-6-18(9-23)8-13(24)20-17(18)26/h2-5H,6-9H2,1H3,(H,21,22)(H,20,24,26)
• InChIKey: FUUFDZFYNHTLFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{[5-(4-chlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.096327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5157548
• LogD (pH = 7.4): 1.5149044
• Log P: 1.5157672
• 摩尔折射率: 96.2436 cm^3
• 极化性: 37.306328 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -3.17
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2