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

• ChemBase编号: 396025
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)C1=C(OCCO1)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H24FN3O3/c1-13-19(28-8-7-27-13)20(26)24-17-10-21(2,3)11-18-16(17)12-23-25(18)15-6-4-5-14(22)9-15/h4-6,9,12,17H,7-8,10-11H2,1-3H3,(H,24,26)
• InChIKey: INRBWSLKZOBJPN-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]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.43635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2599502
• LogD (pH = 7.4): 2.2600217
• Log P: 2.2600262
• 摩尔折射率: 105.7356 cm^3
• 极化性: 39.992947 Å^3
• 极化表面积: 65.38 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: 3.69
• LOG S: -6.24
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3