6-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 374581
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C1=NNC(=O)CC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N5O3/c21-13-6-5-12(18-19-13)14(22)16-7-8-20-15(23)11-4-2-1-3-10(11)9-17-20/h1-4,9H,5-8H2,(H,16,22)(H,19,21)
• InChIKey: CBHQFAYBFJNLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[2-(1-oxophthalazin-2-yl)ethyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: 6-oxo-N-[2-(1-oxophthalazin-2(1H)-yl)ethyl]-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.642465
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0039322823
• LogD (pH = 7.4): -0.0039539547
• Log P: -0.0039319387
• 摩尔折射率: 82.9864 cm^3
• 极化性: 30.38796 Å^3
• 极化表面积: 103.23 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: 5
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.45
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 4