(2S,4R)-4-amino-N-methyl-1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 319030
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)c(n(nc1)c1ncccc1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnn(c1C)c1ccccn1)N
• InChI: InChI=1S/C16H20N6O2/c1-10-12(8-20-22(10)14-5-3-4-6-19-14)16(24)21-9-11(17)7-13(21)15(23)18-2/h3-6,8,11,13H,7,9,17H2,1-2H3,(H,18,23)/t11-,13+/m1/s1
• InChIKey: BELSEYKYJXVDGW-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[5-methyl-1-(pyridin-2-yl)pyrazole-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-[(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.978641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7483957
• LogD (pH = 7.4): -2.546284
• Log P: -0.80870575
• 摩尔折射率: 89.663 cm^3
• 极化性: 33.53641 Å^3
• 极化表面积: 106.14 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: 2
• Log P: -1.46
• LOG S: -1.66
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3