5-[methyl(2-phenylethyl)amino]-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 712620
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(cnn1)C(C)C)Cn1c(=O)cc(cn1)N(CCc1ccccc1)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1nncn1C(C)C)CCc1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-15(2)24-14-20-22-18(24)13-25-19(26)11-17(12-21-25)23(3)10-9-16-7-5-4-6-8-16/h4-8,11-12,14-15H,9-10,13H2,1-3H3
• InChIKey: KJCTYZOBTDUFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3311285
• LogD (pH = 7.4): 1.3312362
• Log P: 1.3312377
• 摩尔折射率: 105.0941 cm^3
• 极化性: 38.059498 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.5
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7