N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 320011
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c1(C(=O)N[C@H]2[C@H](NC(=O)C)Cc3c2cccc3)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1c[nH]nc1c1cccc(c1)F)cccc2
• InChI: InChI=1S/C21H19FN4O2/c1-12(27)24-18-10-13-5-2-3-8-16(13)20(18)25-21(28)17-11-23-26-19(17)14-6-4-7-15(22)9-14/h2-9,11,18,20H,10H2,1H3,(H,23,26)(H,24,27)(H,25,28)/t18-,20-/m1/s1
• InChIKey: IFUGORCLCKTGIP-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.641184
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4332283
• LogD (pH = 7.4): 2.4308155
• Log P: 2.4332824
• 摩尔折射率: 103.3573 cm^3
• 极化性: 39.856438 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.64
• LOG S: -4.21
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4