(2S,4S)-4-amino-N,N-diethyl-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 608048
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c(C)nn(c1C)CC)N)CC
• InChI: InChI=1S/C17H31N5O/c1-6-20(7-2)17(23)16-9-14(18)10-21(16)11-15-12(4)19-22(8-3)13(15)5/h14,16H,6-11,18H2,1-5H3/t14-,16-/m0/s1
• InChIKey: KFWKZEUPIUBOAK-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9448721
• LogD (pH = 7.4): -1.7190353
• Log P: 0.22542517
• 摩尔折射率: 105.453 cm^3
• 极化性: 36.206795 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.48
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6