N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 556722
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCn1c(=O)c2c(c(=O)[nH]1)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O4/c1-11-6-7-16(28-11)14-10-15(22-21-14)18(26)20-8-9-24-19(27)13-5-3-2-4-12(13)17(25)23-24/h2-7,10H,8-9H2,1H3,(H,20,26)(H,21,22)(H,23,25)
• InChIKey: CKSVQLSKIZMOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.695308
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.73187584
• LogD (pH = 7.4): 0.7112215
• Log P: 0.73214746
• 摩尔折射率: 101.4453 cm^3
• 极化性: 37.83826 Å^3
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.77
• 极化表面积: 125.78 Å^2
• 可自由旋转的化学键: 5