N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 722063
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1)C)C
• Canonical SMILES: O=C(N[C@H]1CCC[C@H]1Cc1ccc(cc1)F)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28FN3O/c1-14-19(15(2)25(3)24-14)11-12-21(26)23-20-6-4-5-17(20)13-16-7-9-18(22)10-8-16/h7-10,17,20H,4-6,11-13H2,1-3H3,(H,23,26)/t17-,20-/m0/s1
• InChIKey: KVLBSCSJIKZLRM-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.053068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6693168
• LogD (pH = 7.4): 3.6718051
• Log P: 3.671837
• 摩尔折射率: 113.1273 cm^3
• 极化性: 38.720573 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: 2.89
• LOG S: -4.28
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6