N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 855434
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)c1c(F)cccc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C20H23FN4O2/c1-14(26)24-9-4-10-25-16(13-24)11-15(23-25)12-22-19(27)20(7-8-20)17-5-2-3-6-18(17)21/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,22,27)
• InChIKey: ANAIGGMMFRNNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.41
• 极化表面积: 67.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.75248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0162078
• LogD (pH = 7.4): 1.0162342
• Log P: 1.0162363
• 摩尔折射率: 110.1558 cm^3
• 极化性: 37.638348 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4