6-{2-[3-cyclopropyl-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 658608
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nc(nc1CCc1n[nH]c(=O)cc1)C1CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(nc1CCc1ccc(=O)[nH]n1)C1CC1
• InChI: InChI=1S/C19H21N5O/c1-12-9-13(2)11-16(10-12)24-17(20-19(23-24)14-3-4-14)7-5-15-6-8-18(25)22-21-15/h6,8-11,14H,3-5,7H2,1-2H3,(H,22,25)
• InChIKey: NSQNTSKVYUEDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[3-cyclopropyl-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-[5-cyclopropyl-2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]ethyl}-2H-pyridazin-3-one
• 别名: 6-{2-[3-cyclopropyl-1-(3,5-dimethylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.510218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5598698
• LogD (pH = 7.4): 3.559743
• Log P: 3.5600529
• 摩尔折射率: 98.8275 cm^3
• 极化性: 36.700466 Å^3
• 极化表面积: 72.17 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.08
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5