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

• ChemBase编号: 587780
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(CCC2)CCC)c1c(F)cccc1
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-2-10-25-11-5-12-26-17(15-25)13-16(24-26)14-23-20(27)21(8-9-21)18-6-3-4-7-19(18)22/h3-4,6-7,13H,2,5,8-12,14-15H2,1H3,(H,23,27)
• InChIKey: NSKFDSZAQMRYEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2634422
• LogD (pH = 7.4): 1.4741225
• Log P: 2.6686723
• 摩尔折射率: 115.1572 cm^3
• 极化性: 39.67508 Å^3
• 极化表面积: 50.16 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: 1.77
• LOG S: -3.41
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6