2-[(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 585753
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(nn1CC)C1CCCC1)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: CCn1nc(nc1Cn1nc(C)c(cc1=O)C)C1CCCC1
• InChI: InChI=1S/C16H23N5O/c1-4-20-14(17-16(19-20)13-7-5-6-8-13)10-21-15(22)9-11(2)12(3)18-21/h9,13H,4-8,10H2,1-3H3
• InChIKey: NIPKQGSXJRAFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethylpyridazin-3-one
• 别名: 2-[(3-cyclopentyl-1-ethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4121113
• LogD (pH = 7.4): 2.4123416
• Log P: 2.4123445
• 摩尔折射率: 97.6825 cm^3
• 极化性: 32.122704 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.41
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4