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

• ChemBase编号: 317826
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c24-19(6-5-15-11-16-12-20-8-9-23(16)22-15)21-13-18-17-4-2-1-3-14(17)7-10-25-18/h1-4,11,18,20H,5-10,12-13H2,(H,21,24)
• InChIKey: PYQUJMVURIORAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.475541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2542828
• LogD (pH = 7.4): 0.4195373
• Log P: 0.85805047
• 摩尔折射率: 106.9575 cm^3
• 极化性: 36.948124 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.04
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5