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

• ChemBase编号: 417100
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c12n(nc(c1)CNC(=O)CCc1cc(c(cc1)F)F)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N4O/c1-2-8-25-9-3-10-26-17(14-25)12-16(24-26)13-23-20(27)7-5-15-4-6-18(21)19(22)11-15/h4,6,11-12H,2-3,5,7-10,13-14H2,1H3,(H,23,27)
• InChIKey: JQASBPYAHNDZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31144735
• LogD (pH = 7.4): 1.4261187
• Log P: 2.6206682
• 摩尔折射率: 112.7013 cm^3
• 极化性: 38.26057 Å^3
• 极化表面积: 50.16 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: 1.85
• LOG S: -3.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7