N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 505601
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1[nH]c(c(c1CCC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-15(2)22-23-17(14)11-12-20(24)21-18-9-6-10-19(18)25-13-16-7-4-3-5-8-16/h3-5,7-8,18-19H,6,9-13H2,1-2H3,(H,21,24)(H,22,23)/t18-,19-/m1/s1
• InChIKey: GBQRUCFPXDARIB-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.338722
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0105379
• LogD (pH = 7.4): 3.0107737
• Log P: 3.0107768
• 摩尔折射率: 99.2785 cm^3
• 极化性: 37.99638 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.04
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7