N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3-methoxyphenoxy)acetamide

• ChemBase编号: 446460
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c12n(nc(c1)CNC(=O)COc1cc(OC)ccc1)CCCN(C2)C(=O)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-14(24)22-7-4-8-23-16(12-22)9-15(21-23)11-20-19(25)13-27-18-6-3-5-17(10-18)26-2/h3,5-6,9-10H,4,7-8,11-13H2,1-2H3,(H,20,25)
• InChIKey: YWQQYTPURURNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.925526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23687626
• LogD (pH = 7.4): -0.23684937
• Log P: -0.23684786
• 摩尔折射率: 110.3695 cm^3
• 极化性: 38.22526 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.31
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6