N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 518908
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nn[nH]c3cc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)nn[nH]2)N(C)C
• InChI: InChI=1S/C18H22N8O2/c1-24(2)18(28)25-6-3-7-26-14(11-25)9-13(22-26)10-19-17(27)12-4-5-15-16(8-12)21-23-20-15/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,19,27)(H,20,21,23)
• InChIKey: RUSBQSQKPAOWEP-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}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: 2-{[(1H-1,2,3-benzotriazol-5-ylcarbonyl)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: 8.214412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30090922
• LogD (pH = 7.4): -0.36038667
• Log P: -0.30006278
• 摩尔折射率: 115.0849 cm^3
• 极化性: 39.381397 Å^3
• 极化表面积: 112.04 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: 2
• Log P: 0.4
• LOG S: -2.33
• 极化表面积: 112.04 Å^2
• 可自由旋转的化学键: 3