N-({5-[(3-fluoro-5-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 706733
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(cc(c1)C)F
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1cc(C)cc(c1)F
• InChI: InChI=1S/C19H25FN4O2/c1-14-6-15(8-16(20)7-14)11-23-4-3-5-24-18(12-23)9-17(22-24)10-21-19(25)13-26-2/h6-9H,3-5,10-13H2,1-2H3,(H,21,25)
• InChIKey: FRUUVNOWCTUHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-fluoro-5-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(3-fluoro-5-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(3-fluoro-5-methylbenzyl)-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: 13.048215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.541
• LogD (pH = 7.4): 1.0668696
• Log P: 1.3835003
• 摩尔折射率: 109.9966 cm^3
• 极化性: 37.361195 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.43
• LOG S: -2.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6