N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 577790
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C18H17N3O3/c1-10-6-7-16(24-10)13-9-14(21-20-13)18(23)19-17-12-5-3-2-4-11(12)8-15(17)22/h2-7,9,15,17,22H,8H2,1H3,(H,19,23)(H,20,21)/t15-,17+/m0/s1
• InChIKey: YCHHMTVWPGWASV-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.685526
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.758147
• LogD (pH = 7.4): 1.7370342
• Log P: 1.7584246
• 摩尔折射率: 89.4577 cm^3
• 极化性: 34.57177 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.54
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3