4-(2-oxo-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 857231
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)Cc2c(=O)[nH][nH]c(=O)c2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)Cc1cc(=O)[nH][nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-11(2)22-7-5-18-16(22)12-4-3-6-21(10-12)15(24)9-13-8-14(23)19-20-17(13)25/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H,19,23)(H,20,25)
• InChIKey: WQYDIAJBZPOMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 4-{2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione
• 别名: 4-{2-[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 10.05164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2815121
• LogD (pH = 7.4): -0.6547373
• Log P: -0.6264103
• 摩尔折射率: 91.9923 cm^3
• 极化性: 34.83765 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: 0.31
• LOG S: -3.29
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4