N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 442207
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(19-13-18(24-25-19)16-9-11-22-12-10-16)23-17-7-4-8-20(17)27-14-15-5-2-1-3-6-15/h1-3,5-6,9-13,17,20H,4,7-8,14H2,(H,23,26)(H,24,25)/t17-,20-/m1/s1
• InChIKey: GFEWVCFLZFBQLS-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.33341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.725578
• LogD (pH = 7.4): 2.7295253
• Log P: 2.7345483
• 摩尔折射率: 103.3438 cm^3
• 极化性: 40.635662 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.22
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6