N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 497276
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1ccncc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccncc1)N(C)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)17(25)22-8-3-9-23-15(12-22)10-14(20-23)11-19-16(24)13-4-6-18-7-5-13/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,19,24)
• InChIKey: MPBJKZXWRLZSBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-4-carboxamide
• 别名: 2-[(isonicotinoylamino)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: 13.9696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8488805
• LogD (pH = 7.4): -0.84581095
• Log P: -0.84577155
• 摩尔折射率: 104.9279 cm^3
• 极化性: 35.050564 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.42
• LOG S: -2.65
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3