(2S,4R)-4-amino-N,N-diethyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 527172
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)c1cc2c(n(nn2)C)nc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc2c(c1)nnn2C)N)CC
• InChI: InChI=1S/C16H23N7O2/c1-4-22(5-2)16(25)13-7-11(17)9-23(13)15(24)10-6-12-14(18-8-10)21(3)20-19-12/h6,8,11,13H,4-5,7,9,17H2,1-3H3/t11-,13+/m1/s1
• InChIKey: KNDNKVABFWGWPC-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.39394
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8717175
• LogD (pH = 7.4): -2.6696506
• Log P: -0.93207663
• 摩尔折射率: 103.4007 cm^3
• 极化性: 35.438152 Å^3
• 极化表面积: 110.24 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: 6
• 质子供体: 1
• Log P: -1.77
• LOG S: -1.52
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 4