N2-[2-(dimethylamino)ethyl]-N5-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide

• ChemBase编号: 416624
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1ccccc1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1cc2n(n1)CCCN(C2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C19H26N6O2/c1-23(2)12-9-20-18(26)17-13-16-14-24(10-6-11-25(16)22-17)19(27)21-15-7-4-3-5-8-15/h3-5,7-8,13H,6,9-12,14H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: MMMXWINBLITMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(dimethylamino)ethyl]-N5-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• IUPAC传统名: N2-[2-(dimethylamino)ethyl]-N5-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxamide
• 别名: N~2~-[2-(dimethylamino)ethyl]-N~5~-phenyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2,5(6H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.298422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1234078
• LogD (pH = 7.4): -0.37482437
• Log P: 0.7643431
• 摩尔折射率: 117.3032 cm^3
• 极化性: 39.28922 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.41
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5