N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 484140
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-3-22-12-16(14(2)21-22)19(23)20-17-10-7-11-18(17)24-13-15-8-5-4-6-9-15/h4-6,8-9,12,17-18H,3,7,10-11,13H2,1-2H3,(H,20,23)/t17-,18-/m1/s1
• InChIKey: JMFZAEJWJQHWJY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methylpyrazole-4-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-ethyl-3-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.568222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.610862
• LogD (pH = 7.4): 2.6109962
• Log P: 2.6109982
• 摩尔折射率: 105.4151 cm^3
• 极化性: 35.941376 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: 2.87
• LOG S: -4.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6