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

• ChemBase编号: 420352
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)Cc1c(=O)[nH][nH]c(=O)c1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C19H19N5O3/c25-17-9-14(19(27)21-20-17)10-18(26)23-6-7-24-16(12-23)11-15(22-24)8-13-4-2-1-3-5-13/h1-5,9,11H,6-8,10,12H2,(H,20,25)(H,21,27)
• InChIKey: VJSOJNFMWDCPNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.902816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1874519
• LogD (pH = 7.4): -0.18836468
• Log P: -0.18715435
• 摩尔折射率: 109.6284 cm^3
• 极化性: 37.032597 Å^3
• 极化表面积: 96.33 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: 0.78
• LOG S: -2.53
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4