(2S,4S)-4-amino-N-methyl-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 577878
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cn(nc1c1ccncc1)c1ccccc1)N
• InChI: InChI=1S/C21H24N6O/c1-23-21(28)19-11-17(22)14-26(19)12-16-13-27(18-5-3-2-4-6-18)25-20(16)15-7-9-24-10-8-15/h2-10,13,17,19H,11-12,14,22H2,1H3,(H,23,28)/t17-,19-/m0/s1
• InChIKey: SSHZSNOPJDCGEL-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.403691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.044047
• LogD (pH = 7.4): -0.86806834
• Log P: 1.0737555
• 摩尔折射率: 108.6349 cm^3
• 极化性: 43.915024 Å^3
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5