N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 712428
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncn[nH]2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1nc[nH]c1)NC(=O)c1[nH]ncn1)CC
• InChI: InChI=1S/C16H24N8O2/c1-3-23(4-2)16(26)13-5-11(21-15(25)14-19-10-20-22-14)7-24(13)8-12-6-17-9-18-12/h6,9-11,13H,3-5,7-8H2,1-2H3,(H,17,18)(H,21,25)(H,19,20,22)/t11-,13+/m1/s1
• InChIKey: ZKCYBQROZZJLSC-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: (4R)-N,N-diethyl-1-(1H-imidazol-4-ylmethyl)-4-[(1H-1,2,4-triazol-5-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 5.96099
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0822508
• LogD (pH = 7.4): -2.3816814
• Log P: -1.9074113
• 摩尔折射率: 96.9454 cm^3
• 极化性: 36.016792 Å^3
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.92
• LOG S: -1.5
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 7