N,N-dimethyl-2-[(2-phenoxypropanamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 780270
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c12n(nc(c1)CNC(=O)C(Oc1ccccc1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(C(Oc1ccccc1)C)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C20H27N5O3/c1-15(28-18-8-5-4-6-9-18)19(26)21-13-16-12-17-14-24(20(27)23(2)3)10-7-11-25(17)22-16/h4-6,8-9,12,15H,7,10-11,13-14H2,1-3H3,(H,21,26)
• InChIKey: SLZALTNMRAQXSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(2-phenoxypropanamido)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-[(2-phenoxypropanamido)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(2-phenoxypropanoyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.098183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60336584
• LogD (pH = 7.4): 0.60339314
• Log P: 0.6033942
• 摩尔折射率: 116.8703 cm^3
• 极化性: 40.5069 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.12
• LOG S: -2.97
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5