(1S,3R)-3-amino-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}cyclopentane-1-carboxamide

• ChemBase编号: 707191
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n12c(c(cn1)CNC(=O)[C@@H]1C[C@H](N)CC1)cccc2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C14H18N4O/c15-12-5-4-10(7-12)14(19)16-8-11-9-17-18-6-2-1-3-13(11)18/h1-3,6,9-10,12H,4-5,7-8,15H2,(H,16,19)/t10-,12+/m0/s1
• InChIKey: YHRWAAIUIYPRLR-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.326711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.4014366
• LogD (pH = 7.4): -1.997105
• Log P: 0.6231313
• 摩尔折射率: 83.8233 cm^3
• 极化性: 28.841206 Å^3
• 极化表面积: 72.42 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: 3
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.4
• 极化表面积: 72.42 Å^2
• 可自由旋转的化学键: 3