N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 657795
• 分子式: C16H16ClF2N5O2
• 平均质量: 383.7803464
• 单一同位素质量: 383.0960589
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Nc2c(c(cc(c2)F)F)Cl)CC1)C
• Canonical SMILES: Fc1cc(NC(=O)N2CCN(CC2)c2cnn(c(=O)c2)C)c(c(c1)F)Cl
• InChI: InChI=1S/C16H16ClF2N5O2/c1-22-14(25)8-11(9-20-22)23-2-4-24(5-3-23)16(26)21-13-7-10(18)6-12(19)15(13)17/h6-9H,2-5H2,1H3,(H,21,26)
• InChIKey: PGVAOSBFCMCBKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• 别名: N-(2-chloro-3,5-difluorophenyl)-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.473487
• LogD (pH = 7.4): 1.4734601
• Log P: 1.4734879
• 摩尔折射率: 95.2425 cm^3
• 极化性: 33.97068 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2