5-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 774038
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CC1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)NC1CC1)C
• InChI: InChI=1S/C19H23FN4O/c1-24-17-9-8-15(22-14-6-7-14)10-16(17)18(23-24)19(25)21-11-12-2-4-13(20)5-3-12/h2-5,14-15,22H,6-11H2,1H3,(H,21,25)
• InChIKey: QUQVTQNQYKIJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopropylamino)-N-(4-fluorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.272015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80860823
• LogD (pH = 7.4): 0.3578664
• Log P: 2.3493402
• 摩尔折射率: 106.22 cm^3
• 极化性: 35.649246 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.81
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5