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

• ChemBase编号: 581608
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)c1nccnc1)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cnccn1
• InChI: InChI=1S/C20H20FN5O/c1-20(2)9-16(25-19(27)17-12-22-7-8-23-17)15-11-24-26(18(15)10-20)14-5-3-13(21)4-6-14/h3-8,11-12,16H,9-10H2,1-2H3,(H,25,27)
• InChIKey: JFHSFGYNMYSFKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.509694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.290938
• LogD (pH = 7.4): 2.2910128
• Log P: 2.291014
• 摩尔折射率: 99.775 cm^3
• 极化性: 37.951187 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: 3.82
• LOG S: -5.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3