2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide

• ChemBase编号: 443701
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)NCCc1n(cnn1)C(C)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCCc1nncn1C(C)C
• InChI: InChI=1S/C17H25N7O2/c1-13(2)23-12-19-21-15(23)5-6-18-16(25)11-24-17(26)9-14(10-20-24)22-7-3-4-8-22/h9-10,12-13H,3-8,11H2,1-2H3,(H,18,25)
• InChIKey: LUNXBOCBTNTDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{2-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.103642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1445233
• LogD (pH = 7.4): -1.1443716
• Log P: -1.1443697
• 摩尔折射率: 100.7704 cm^3
• 极化性: 36.453773 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.36
• LOG S: -1.11
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7