N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 662766
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2ncn[nH]2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1ncn[nH]1
• InChI: InChI=1S/C16H22N6O3/c1-3-17-15(23)13-6-11(20-16(24)14-18-9-19-21-14)7-22(13)8-12-5-4-10(2)25-12/h4-5,9,11,13H,3,6-8H2,1-2H3,(H,17,23)(H,20,24)(H,18,19,21)/t11-,13+/m1/s1
• InChIKey: VTUMZDFTLYHKAE-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: (4R)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(1H-1,2,4-triazol-5-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 5.9033947
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4108659
• LogD (pH = 7.4): -1.6578723
• Log P: -1.1716224
• 摩尔折射率: 92.4081 cm^3
• 极化性: 34.162857 Å^3
• 极化表面积: 116.15 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: 6
• 质子供体: 3
• Log P: -0.76
• LOG S: -2.39
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 6