1-{[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 551195
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(n(nc(n1)C(C)C)c1cc2c(OCO2)cc1)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: CC(c1nn(c(n1)Cn1[nH]c(=O)ccc1=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H17N5O4/c1-10(2)17-18-14(8-21-16(24)6-5-15(23)19-21)22(20-17)11-3-4-12-13(7-11)26-9-25-12/h3-7,10H,8-9H2,1-2H3,(H,19,23)
• InChIKey: IBMQVMZCLVZVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-{[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-2H-pyridazine-3,6-dione
• 别名: 1-{[1-(1,3-benzodioxol-5-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.998505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8136412
• LogD (pH = 7.4): 1.8127548
• Log P: 1.813755
• 摩尔折射率: 92.6162 cm^3
• 极化性: 35.15354 Å^3
• 极化表面积: 98.58 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.78
• 极化表面积: 104.03 Å^2