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

• ChemBase编号: 790206
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1c(OCc2ncccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccn1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H23N5O2/c27-21(9-8-16-13-18-14-22-11-12-26(18)25-16)24-19-6-1-2-7-20(19)28-15-17-5-3-4-10-23-17/h1-7,10,13,22H,8-9,11-12,14-15H2,(H,24,27)
• InChIKey: KIDVWKNWBKXBGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5911397
• LogD (pH = 7.4): 1.0904506
• Log P: 1.529067
• 摩尔折射率: 118.2767 cm^3
• 极化性: 40.899822 Å^3
• 极化表面积: 81.07 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: 0.43
• LOG S: -1.02
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7