N-({5-[(5-fluoro-2-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 715541
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1cc(F)ccc1OC
• InChI: InChI=1S/C19H25FN4O3/c1-26-13-19(25)21-10-16-9-17-12-23(6-3-7-24(17)22-16)11-14-8-15(20)4-5-18(14)27-2/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: WWZFGINIKSJTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-fluoro-2-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(5-fluoro-2-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(5-fluoro-2-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.783482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34370503
• LogD (pH = 7.4): 0.65890944
• Log P: 0.7124077
• 摩尔折射率: 111.4186 cm^3
• 极化性: 38.143055 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.22
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7