N-cyclopropyl-3-{5-[3-(2-fluorophenyl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 380104
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C(=O)CCc1c(F)cccc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1ccccc1F
• InChI: InChI=1S/C22H27FN4O2/c23-20-5-2-1-4-16(20)6-11-22(29)26-12-3-13-27-19(15-26)14-18(25-27)9-10-21(28)24-17-7-8-17/h1-2,4-5,14,17H,3,6-13,15H2,(H,24,28)
• InChIKey: BNAWMTJQOLSQTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.637925
• LogD (pH = 7.4): 1.6379735
• Log P: 1.6379743
• 摩尔折射率: 119.5034 cm^3
• 极化性: 41.30956 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7