2-{[(4-fluorophenyl)methyl](methyl)amino}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 597801
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)F)CC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H24FN5O/c1-23(12-14-3-5-15(19)6-4-14)13-18(25)21-10-16-9-17-11-20-7-2-8-24(17)22-16/h3-6,9,20H,2,7-8,10-13H2,1H3,(H,21,25)
• InChIKey: IAEJRZCXBMZQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl](methyl)amino}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: N~2~-(4-fluorobenzyl)-N~2~-methyl-N~1~-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.092326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8557122
• LogD (pH = 7.4): -0.85399175
• Log P: 0.5526511
• 摩尔折射率: 106.6363 cm^3
• 极化性: 36.413857 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.29
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6