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

• ChemBase编号: 734399
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)c1c(F)cncc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)c1ccncc1F
• InChI: InChI=1S/C18H22FN5O/c19-16-11-20-6-5-17(16)23-7-2-8-24-15(12-23)9-14(22-24)10-21-18(25)13-3-1-4-13/h5-6,9,11,13H,1-4,7-8,10,12H2,(H,21,25)
• InChIKey: FUMVKNYYJKRDKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5598286
• LogD (pH = 7.4): 1.1861637
• Log P: 1.2175401
• 摩尔折射率: 104.2312 cm^3
• 极化性: 34.75393 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4