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

• ChemBase编号: 422564
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1ncc(nc1)C)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H22FN5O/c1-13-10-24-18(12-23-13)20(28)26-17-8-21(2,3)9-19-16(17)11-25-27(19)15-6-4-5-14(22)7-15/h4-7,10-12,17H,8-9H2,1-3H3,(H,26,28)
• InChIKey: LPHMBCLGEDGGAS-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]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-5-methylpyrazine-2-carboxamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.856591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.422307
• LogD (pH = 7.4): 2.422383
• Log P: 2.4223843
• 摩尔折射率: 104.3665 cm^3
• 极化性: 39.71587 Å^3
• 极化表面积: 72.7 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: 4.32
• LOG S: -6.57
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3