N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 788331
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C(=O)N[C@@H]2[C@H](Cc3ccc(F)cc3)CCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N[C@H]1CCC[C@H]1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H26FN3O/c1-3-11-24-13-18(14(2)23-24)20(25)22-19-6-4-5-16(19)12-15-7-9-17(21)10-8-15/h7-10,13,16,19H,3-6,11-12H2,1-2H3,(H,22,25)/t16-,19-/m0/s1
• InChIKey: XMLKCRAHQQSTAV-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.599521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9267364
• LogD (pH = 7.4): 3.92687
• Log P: 3.926872
• 摩尔折射率: 108.5978 cm^3
• 极化性: 36.75307 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.36
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6