N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 434032
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H17FN4O/c20-13-7-5-11(6-8-13)15-10-17(24-23-15)19(25)22-16-9-12-3-1-2-4-14(12)18(16)21/h1-8,10,16,18H,9,21H2,(H,22,25)(H,23,24)/t16-,18-/m0/s1
• InChIKey: VGTVTGMXCUHQMK-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.505601
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.28134057
• LogD (pH = 7.4): 1.1988646
• Log P: 2.2191536
• 摩尔折射率: 93.791 cm^3
• 极化性: 36.481388 Å^3
• 极化表面积: 83.8 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: 3
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.79
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3