4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydrophthalazin-1-one

• ChemBase编号: 717909
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1(c2n[nH]c(=O)c3c2cccc3)n(nc(n1)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)c1n[nH]c(=O)c2c1cccc2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H15N5O3/c1-11-20-18(17-13-4-2-3-5-14(13)19(25)22-21-17)24(23-11)12-6-7-15-16(10-12)27-9-8-26-15/h2-7,10H,8-9H2,1H3,(H,22,25)
• InChIKey: RJIWXMCQWGPGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2H-phthalazin-1-one
• 别名: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 10.873924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4111857
• LogD (pH = 7.4): 2.4110548
• Log P: 2.4111881
• 摩尔折射率: 98.7638 cm^3
• 极化性: 36.858273 Å^3
• 极化表面积: 90.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.27
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 2