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

• ChemBase编号: 753267
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)O)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Oc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-21(2)18(26)22-8-3-9-23-15(12-22)10-14(20-23)11-19-17(25)13-4-6-16(24)7-5-13/h4-7,10,24H,3,8-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: BLNNUWCDTQKXHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.473379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.067848474
• LogD (pH = 7.4): 0.033359293
• Log P: 0.06833554
• 摩尔折射率: 109.0657 cm^3
• 极化性: 36.554535 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -1.64
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3