5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 472596
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H](O)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)[C@@H](O)C
• InChI: InChI=1S/C16H19N5O3/c1-11(22)16(24)20-6-7-21-13(10-20)8-14(19-21)15(23)18-9-12-4-2-3-5-17-12/h2-5,8,11,22H,6-7,9-10H2,1H3,(H,18,23)/t11-/m0/s1
• InChIKey: ZXMYBUXAVXKNMY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2S)-2-hydroxypropanoyl]-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.335142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.900141
• LogD (pH = 7.4): -0.88240314
• Log P: -0.8821714
• 摩尔折射率: 97.4165 cm^3
• 极化性: 32.7326 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -0.91
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4