3-{2-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 379081
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2c(n[nH]c2CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H21N5O3/c1-2-12-3-5-13(6-4-12)18-14-10-23(8-7-15(14)21-22-18)17(26)11-24-16(25)9-20-19(24)27/h3-6H,2,7-11H2,1H3,(H,20,27)(H,21,22)
• InChIKey: HERHIXDDHOGWME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(4-ethylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(4-ethylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(4-ethylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.9236765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64265865
• LogD (pH = 7.4): 0.6427453
• Log P: 0.64275944
• 摩尔折射率: 99.6469 cm^3
• 极化性: 38.594864 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.63
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4