N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 695367
• 分子式: C22H24FN5O3
• 平均质量: 425.4560632
• 单一同位素质量: 425.18631787
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1c2c(n(nc2)c2cc(F)ccc2)CC(C1)(C)C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C22H24FN5O3/c1-22(2)10-16(25-20(30)17-9-19(29)27(4)21(31)26(17)3)15-12-24-28(18(15)11-22)14-7-5-6-13(23)8-14/h5-9,12,16H,10-11H2,1-4H3,(H,25,30)
• InChIKey: MCTHFIJPLACOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.22489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9292915
• LogD (pH = 7.4): 1.9293665
• Log P: 1.9293674
• 摩尔折射率: 114.2146 cm^3
• 极化性: 42.903664 Å^3
• 极化表面积: 87.54 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: 3.43
• LOG S: -6.52
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 3