(2S)-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 817229
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(NC(=O)N2[C@H](c3nc(no3)C(C)C)CCC2)c2c(nn1C)CCC2
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)C(C)C)Nc1n(C)nc2c1CCC2
• InChI: InChI=1S/C17H24N6O2/c1-10(2)14-18-16(25-21-14)13-8-5-9-23(13)17(24)19-15-11-6-4-7-12(11)20-22(15)3/h10,13H,4-9H2,1-3H3,(H,19,24)/t13-/m0/s1
• InChIKey: VTHJXMYYLGSLTE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}pyrrolidine-1-carboxamide
• 别名: (2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.679314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.660493
• LogD (pH = 7.4): 2.660843
• Log P: 2.6608477
• 摩尔折射率: 105.673 cm^3
• 极化性: 34.574375 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 3