2-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 382350
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1(nc(c(cc1=O)C)C)Cc1n(ncn1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(=O)n(nc1C)Cc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H17N5O3/c1-11-5-17(23)22(20-12(11)2)8-16-18-9-19-21(16)7-13-3-4-14-15(6-13)25-10-24-14/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: JWFOVLOXQZAOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2086465
• LogD (pH = 7.4): 1.2090108
• Log P: 1.2090155
• 摩尔折射率: 102.0878 cm^3
• 极化性: 33.979057 Å^3
• 极化表面积: 81.84 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: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.18
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4