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

• ChemBase编号: 393729
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c12n(nc(c1)CNC(=O)c1nccnc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnccn1)N(C)C
• InChI: InChI=1S/C16H21N7O2/c1-21(2)16(25)22-6-3-7-23-13(11-22)8-12(20-23)9-19-15(24)14-10-17-4-5-18-14/h4-5,8,10H,3,6-7,9,11H2,1-2H3,(H,19,24)
• InChIKey: ZQBVHSOVNVHIQB-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}pyrazine-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-2-{[(pyrazin-2-ylcarbonyl)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: 13.330037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6776223
• LogD (pH = 7.4): -1.6775944
• Log P: -1.6775937
• 摩尔折射率: 102.399 cm^3
• 极化性: 34.20024 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.49
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3