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

• ChemBase编号: 505055
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)CCC(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)6-5-15(25)21-10-13-9-14-11-23(7-2-8-24(14)22-13)16(26)12-3-1-4-12/h9,12H,1-8,10-11H2,(H,21,25)
• InChIKey: RMNINKDFZASPFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7577915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9635221
• LogD (pH = 7.4): 0.9635487
• Log P: 0.96355075
• 摩尔折射率: 99.9556 cm^3
• 极化性: 33.281017 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.47
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6