N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 511064
• 分子式: C19H19F2N5O2
• 平均质量: 387.3832664
• 单一同位素质量: 387.15068131
• SMILES: n1(c2c(cn1)C(NC(=O)C1=NN(C(=O)CC1)C)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C19H19F2N5O2/c1-25-18(27)8-6-15(24-25)19(28)23-14-3-2-4-16-12(14)10-22-26(16)17-7-5-11(20)9-13(17)21/h5,7,9-10,14H,2-4,6,8H2,1H3,(H,23,28)
• InChIKey: ODOCLNRIUSWLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.860206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0262098
• LogD (pH = 7.4): 2.0262718
• Log P: 2.0262861
• 摩尔折射率: 98.3983 cm^3
• 极化性: 36.87879 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -6.35
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3