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

• ChemBase编号: 773221
• 分子式: C18H21ClFN5O
• 平均质量: 377.8436432
• 单一同位素质量: 377.14186622
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(c1ncc(cc1F)Cl)C2
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)c1ncc(cc1F)Cl
• InChI: InChI=1S/C18H21ClFN5O/c19-13-7-16(20)17(21-9-13)24-5-2-6-25-15(11-24)8-14(23-25)10-22-18(26)12-3-1-4-12/h7-9,12H,1-6,10-11H2,(H,22,26)
• InChIKey: XKLKFYCKIXBYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(5-chloro-3-fluoropyridin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(5-chloro-3-fluoropyridin-2-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: 13.161547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4158747
• LogD (pH = 7.4): 2.4160395
• Log P: 2.4160423
• 摩尔折射率: 109.3495 cm^3
• 极化性: 36.690006 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: 1.14
• LOG S: -2.93
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4