(5S)-5-(3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 853257
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)[C@@H](N1)CCC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-17(7-6-16-18(26)21-19(27)20-16)23-8-9-24-15(12-23)11-14(22-24)10-13-4-2-1-3-5-13/h1-5,11,16H,6-10,12H2,(H2,20,21,26,27)/t16-/m0/s1
• InChIKey: TULUPCCCWQZSCQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-(3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-(3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: (5S)-5-[3-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-3-oxopropyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.634652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27200806
• LogD (pH = 7.4): 0.2698245
• Log P: 0.27232194
• 摩尔折射率: 108.6839 cm^3
• 极化性: 37.27939 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.1
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5