2-{[(3-cyanophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 593050
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1cc(C#N)ccc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-23(2)19(27)24-7-4-8-25-17(13-24)10-16(22-25)12-21-18(26)15-6-3-5-14(9-15)11-20/h3,5-6,9-10H,4,7-8,12-13H2,1-2H3,(H,21,26)
• InChIKey: XXCXWVIBTCZHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-cyanophenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(3-cyanophenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(3-cyanobenzoyl)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

• 摩尔折射率: 112.8064 cm^3
• 极化性: 37.767338 Å^3
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.242379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22796859
• LogD (pH = 7.4): 0.22799663
• Log P: 0.22799705

Provided by Chembridge

• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.53