(2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 538915
• 分子式: C12H20N6O2
• 平均质量: 280.3262
• 单一同位素质量: 280.16477391
• SMILES: N1(C(=O)c2ncn[nH]2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1[nH]ncn1)N)CC
• InChI: InChI=1S/C12H20N6O2/c1-3-17(4-2)11(19)9-5-8(13)6-18(9)12(20)10-14-7-15-16-10/h7-9H,3-6,13H2,1-2H3,(H,14,15,16)/t8-,9+/m1/s1
• InChIKey: GNJNVVBNSAGGJW-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2H-1,2,4-triazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1503115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.749597
• LogD (pH = 7.4): -3.09265
• Log P: -3.0791628
• 摩尔折射率: 74.7276 cm^3
• 极化性: 27.768148 Å^3
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.38
• LOG S: -0.52
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 4