({5-[(3-fluoropyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine

• ChemBase编号: 400618
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c12n(nc(c1)CN(Cc1noc(c1)C)C)CCCN(C2)Cc1ncccc1F
• Canonical SMILES: CN(Cc1noc(c1)C)Cc1nn2c(c1)CN(CCC2)Cc1ncccc1F
• InChI: InChI=1S/C20H25FN6O/c1-15-9-17(24-28-15)12-25(2)11-16-10-18-13-26(7-4-8-27(18)23-16)14-20-19(21)5-3-6-22-20/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
• InChIKey: OQZFZJXXNDIFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(3-fluoropyridin-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: ({5-[(3-fluoropyridin-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[(5-methyl-1,2-oxazol-3-yl)methyl]amine
• 别名: ({5-[(3-fluoro-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methyl[(5-methyl-3-isoxazolyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27716264
• LogD (pH = 7.4): 1.1632643
• Log P: 1.2748334
• 摩尔折射率: 117.1305 cm^3
• 极化性: 39.8199 Å^3
• 极化表面积: 63.22 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: 6
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.34
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 6