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

• ChemBase编号: 328186
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: c12n(nc(c1)CNC(=O)c1cc(F)ccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H27FN4O/c22-17-7-4-6-16(12-17)21(27)23-14-18-13-20-15-25(10-5-11-26(20)24-18)19-8-2-1-3-9-19/h4,6-7,12-13,19H,1-3,5,8-11,14-15H2,(H,23,27)
• InChIKey: WRCXPTKJMUJTKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.127553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3863423
• LogD (pH = 7.4): 2.1595776
• Log P: 2.9731724
• 摩尔折射率: 115.5741 cm^3
• 极化性: 39.463562 Å^3
• 极化表面积: 50.16 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: 3.22
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4