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

• ChemBase编号: 668576
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(n[nH]c1)C1CCCCC1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H26FN5O/c24-18-9-4-5-11-21(18)29-20-12-6-10-19(16(20)14-26-29)27-23(30)17-13-25-28-22(17)15-7-2-1-3-8-15/h4-5,9,11,13-15,19H,1-3,6-8,10,12H2,(H,25,28)(H,27,30)
• InChIKey: KCUXWQXWCOFSBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.294277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.3023047
• LogD (pH = 7.4): 4.3019466
• Log P: 4.302499
• 摩尔折射率: 114.9182 cm^3
• 极化性: 43.109142 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.69
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4