5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 817199
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)CN1[C@@H](CCC[C@@H]1C)C)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C18H29N5O3/c1-13-4-3-5-14(2)22(13)12-17(25)21-7-8-23-15(11-21)10-16(20-23)18(26)19-6-9-24/h10,13-14,24H,3-9,11-12H2,1-2H3,(H,19,26)/t13-,14+
• InChIKey: MDHXMMODBYLRNW-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]acetyl}-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0032094
• LogD (pH = 7.4): -1.2293671
• Log P: -0.3370475
• 摩尔折射率: 109.9878 cm^3
• 极化性: 37.703266 Å^3
• 极化表面积: 90.7 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.33
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5