(2S,4S)-4-amino-N-ethyl-1-{pyrazolo[1,5-a]pyridine-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 480326
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc2n(n1)cccc2)N
• InChI: InChI=1S/C15H19N5O2/c1-2-17-14(21)13-7-10(16)9-19(13)15(22)12-8-11-5-3-4-6-20(11)18-12/h3-6,8,10,13H,2,7,9,16H2,1H3,(H,17,21)/t10-,13-/m0/s1
• InChIKey: SVMUSXJOXINHCP-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{pyrazolo[1,5-a]pyridine-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{pyrazolo[1,5-a]pyridine-2-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-(pyrazolo[1,5-a]pyridin-2-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.066137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1379116
• LogD (pH = 7.4): -1.9358265
• Log P: -0.1982752
• 摩尔折射率: 92.2915 cm^3
• 极化性: 31.701233 Å^3
• 极化表面积: 92.73 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: 4
• 质子供体: 2
• Log P: -1.75
• LOG S: -1.21
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3