N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 595178
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c22-17(15-9-13-10-18-6-7-21(13)20-15)19-11-16-14-4-2-1-3-12(14)5-8-23-16/h1-4,9,16,18H,5-8,10-11H2,(H,19,22)
• InChIKey: TZDJQEISENGRGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023731
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.76393527
• LogD (pH = 7.4): 0.72768086
• Log P: 0.94525075
• 摩尔折射率: 98.3569 cm^3
• 极化性: 33.06701 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -1.99
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3