5-[benzyl(methyl)amino]-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 331786
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1c(=O)n(ncc1N(Cc1ccccc1)C)CCn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)CCn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-15-8-9-22(20-15)10-11-23-18(24)12-17(13-19-23)21(2)14-16-6-4-3-5-7-16/h3-9,12-13H,10-11,14H2,1-2H3
• InChIKey: IDLNXVSFAJZWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[benzyl(methyl)amino]-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[benzyl(methyl)amino]-2-[2-(3-methylpyrazol-1-yl)ethyl]pyridazin-3-one
• 别名: 5-[benzyl(methyl)amino]-2-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 摩尔折射率: 106.7483 cm^3
• 极化性: 35.322243 Å^3
• 极化表面积: 53.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.686696
• LogD (pH = 7.4): 1.6877373
• Log P: 1.6877506

Provided by Chembridge

• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.03