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

• ChemBase编号: 396012
• 分子式: C23H19F2N5O2
• 平均质量: 435.4260664
• 单一同位素质量: 435.15068131
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC1c2c(n(nc2)c2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H19F2N5O2/c1-29-23(32)15-6-3-2-5-14(15)21(28-29)22(31)27-18-7-4-8-19-16(18)12-26-30(19)20-10-9-13(24)11-17(20)25/h2-3,5-6,9-12,18H,4,7-8H2,1H3,(H,27,31)
• InChIKey: DSAJDNCPAFNTCK-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]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.646925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2835436
• LogD (pH = 7.4): 3.283597
• Log P: 3.2836199
• 摩尔折射率: 115.0272 cm^3
• 极化性: 42.50091 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: 3.33
• LOG S: -7.13
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3