N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 392905
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-14(2)17-12-18(23(3)22-17)20(24)21-16-10-7-11-19(16)25-13-15-8-5-4-6-9-15/h4-6,8-9,12,14,16,19H,7,10-11,13H2,1-3H3,(H,21,24)/t16-,19-/m1/s1
• InChIKey: VUMPJALHFAAPBW-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.502391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4176373
• LogD (pH = 7.4): 3.4177125
• Log P: 3.4177136
• 摩尔折射率: 109.7454 cm^3
• 极化性: 37.783062 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6