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

• ChemBase编号: 656213
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(ncc(c1)CN1[C@H](C(=O)NCC)C[C@@H](C1)N)c1c(OC)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)c1ccccc1OC)N
• InChI: InChI=1S/C18H25N5O2/c1-3-20-18(24)16-8-14(19)12-22(16)10-13-9-21-23(11-13)15-6-4-5-7-17(15)25-2/h4-7,9,11,14,16H,3,8,10,12,19H2,1-2H3,(H,20,24)/t14-,16-/m0/s1
• InChIKey: LJHTWOOOZBFJFG-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5676942
• LogD (pH = 7.4): -1.4807673
• Log P: 0.4574889
• 摩尔折射率: 97.2394 cm^3
• 极化性: 38.18794 Å^3
• 极化表面积: 85.41 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 6