3-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(pyridin-2-yl)propanamide

• ChemBase编号: 489193
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n12nc(cc1CNCC2)CNC(=O)CC(c1ncccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccn1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H23N5O/c27-21(24-14-17-12-18-15-22-10-11-26(18)25-17)13-19(16-6-2-1-3-7-16)20-8-4-5-9-23-20/h1-9,12,19,22H,10-11,13-15H2,(H,24,27)
• InChIKey: LMTHIQSQLDLJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(pyridin-2-yl)propanamide
• IUPAC传统名: 3-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3-(pyridin-2-yl)propanamide
• 别名: 3-phenyl-3-pyridin-2-yl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.183157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7649795
• LogD (pH = 7.4): 0.9191445
• Log P: 1.3459601
• 摩尔折射率: 114.9246 cm^3
• 极化性: 40.23427 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.85
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6