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

• ChemBase编号: 724213
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12n(nc(c1)C)CCCN(C2)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1CCCn2c(C1)cc(n2)C
• InChI: InChI=1S/C19H26N4O2/c1-15-12-17-13-22(10-5-11-23(17)21-15)14-19(24)20-9-8-16-6-3-4-7-18(16)25-2/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3,(H,20,24)
• InChIKey: HRWDHQNAJDAGMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3361225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08247893
• LogD (pH = 7.4): 0.9911654
• Log P: 1.0324886
• 摩尔折射率: 109.5038 cm^3
• 极化性: 37.66332 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: 1.62
• LOG S: -3.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6