3-(5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide

• ChemBase编号: 550816
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCN(C(=O)CN1[C@@H](CCC[C@@H]1C)C)C2
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C20H33N5O3/c1-15-4-3-5-16(2)24(15)14-20(28)23-9-10-25-18(13-23)12-17(22-25)6-7-19(27)21-8-11-26/h12,15-16,26H,3-11,13-14H2,1-2H3,(H,21,27)/t15-,16+
• InChIKey: CGWJUQJMTOFWNP-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide
• IUPAC传统名: 3-(5-{2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide
• 别名: 3-(5-{[(2R*,6S*)-2,6-dimethyl-1-piperidinyl]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-N-(2-hydroxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.017986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1276698
• LogD (pH = 7.4): -1.3550901
• Log P: -0.4242478
• 摩尔折射率: 118.5884 cm^3
• 极化性: 41.57198 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.22
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 7