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

• ChemBase编号: 711177
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12n(nc(c1)C)CCCN(C2)CCC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCN1CCCn2c(C1)cc(n2)C)OC
• InChI: InChI=1S/C19H26N4O3/c1-14-11-15-13-22(8-4-9-23(15)21-14)10-7-19(24)20-17-12-16(25-2)5-6-18(17)26-3/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,20,24)
• InChIKey: NTPIDBOXBNTESE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.200674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3807219
• LogD (pH = 7.4): 0.38704482
• Log P: 1.1162641
• 摩尔折射率: 112.8572 cm^3
• 极化性: 38.339905 Å^3
• 极化表面积: 68.62 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: 1.17
• LOG S: -2.81
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6