1-methyl-6-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 702670
• 分子式: C18H18F3N5O3
• 平均质量: 409.3624296
• 单一同位素质量: 409.13617412
• SMILES: n1(nc(c2c1cc(OC(C)C)cc2)NC(=O)c1nn(c(=O)cc1)C)CC(F)(F)F
• Canonical SMILES: CC(Oc1ccc2c(c1)n(nc2NC(=O)c1ccc(=O)n(n1)C)CC(F)(F)F)C
• InChI: InChI=1S/C18H18F3N5O3/c1-10(2)29-11-4-5-12-14(8-11)26(9-18(19,20)21)24-16(12)22-17(28)13-6-7-15(27)25(3)23-13/h4-8,10H,9H2,1-3H3,(H,22,24,28)
• InChIKey: AHRDYOMYCIEIDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[6-(propan-2-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[6-isopropoxy-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.922005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.932675
• LogD (pH = 7.4): 2.9325538
• Log P: 2.932678
• 摩尔折射率: 112.0316 cm^3
• 极化性: 37.000435 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.18
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6