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

• ChemBase编号: 531316
• 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)C1CCC1)CCCN(C2)Cc1cc(c(cc1)F)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C21H27FN4O/c1-15-10-16(6-7-20(15)22)13-25-8-3-9-26-19(14-25)11-18(24-26)12-23-21(27)17-4-2-5-17/h6-7,10-11,17H,2-5,8-9,12-14H2,1H3,(H,23,27)
• InChIKey: IXKXXSHLHUJOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-fluoro-3-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(4-fluoro-3-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(4-fluoro-3-methylbenzyl)-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: 14.081828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.85134244
• LogD (pH = 7.4): 2.4620411
• Log P: 2.7819867
• 摩尔折射率: 115.5434 cm^3
• 极化性: 39.600807 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5