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

• ChemBase编号: 743993
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-14-10-11-20(27-14)17-12-18(24-23-17)21(25)22-16-8-5-9-19(16)26-13-15-6-3-2-4-7-15/h2-4,6-7,10-12,16,19H,5,8-9,13H2,1H3,(H,22,25)(H,23,24)/t16-,19-/m1/s1
• InChIKey: RLWZKWPRBRXGMX-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.690296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.211754
• LogD (pH = 7.4): 3.1908662
• Log P: 3.2120287
• 摩尔折射率: 103.0413 cm^3
• 极化性: 40.169556 Å^3
• 极化表面积: 80.15 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.22
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 6