N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 553004
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCNC(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C14H13N5O3/c20-12-4-5-13(21)19(17-12)8-6-15-14(22)10-9-16-11-3-1-2-7-18(10)11/h1-5,7,9H,6,8H2,(H,15,22)(H,17,20)
• InChIKey: JTASNWPFHJHWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.25758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4926457
• LogD (pH = 7.4): -1.4096775
• Log P: -1.4079425
• 摩尔折射率: 79.3681 cm^3
• 极化性: 28.721798 Å^3
• 极化表面积: 95.81 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: -2.14
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 4