N'1-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 730818
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(C(=O)NC2c3c(n(nc3)c3ccc(cc3)F)CC(C2)(C)C)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H23FN4O2/c1-19(2)9-15(24-18(27)20(7-8-20)17(22)26)14-11-23-25(16(14)10-19)13-5-3-12(21)4-6-13/h3-6,11,15H,7-10H2,1-2H3,(H2,22,26)(H,24,27)
• InChIKey: NPZCFRYUALCVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.153096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2068188
• LogD (pH = 7.4): 2.206893
• Log P: 2.2068946
• 摩尔折射率: 99.2299 cm^3
• 极化性: 38.21891 Å^3
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.73
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 4