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

• ChemBase编号: 616221
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(nc(nn1c1ccc(cc1)F)C1CCCC1)Cn1nc(c(cc1=O)C)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1Cn1nc(C)c(cc1=O)C)C1CCCC1
• InChI: InChI=1S/C20H22FN5O/c1-13-11-19(27)25(23-14(13)2)12-18-22-20(15-5-3-4-6-15)24-26(18)17-9-7-16(21)8-10-17/h7-11,15H,3-6,12H2,1-2H3
• InChIKey: NBGFRFHKDIDYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-cyclopentyl-1-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[5-cyclopentyl-2-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{[3-cyclopentyl-1-(4-fluorophenyl)-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): 3.8610127
• LogD (pH = 7.4): 3.861106
• Log P: 3.861107
• 摩尔折射率: 102.6086 cm^3
• 极化性: 38.440437 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: 2.89
• LOG S: -4.35
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4