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

• ChemBase编号: 567347
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1(ncc(c1)CN1[C@H](C(=O)NCC)C[C@@H](C1)N)c1c(C)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)c1ccccc1C)N
• InChI: InChI=1S/C18H25N5O/c1-3-20-18(24)17-8-15(19)12-22(17)10-14-9-21-23(11-14)16-7-5-4-6-13(16)2/h4-7,9,11,15,17H,3,8,10,12,19H2,1-2H3,(H,20,24)/t15-,17-/m0/s1
• InChIKey: BAOOYFYBWUYLNR-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.285781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9042549
• LogD (pH = 7.4): -0.80995595
• Log P: 1.1285815
• 摩尔折射率: 95.8174 cm^3
• 极化性: 37.43707 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.97
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5