1-methyl-2-[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 638682
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c1(c2nn3c(c2)CN(C(=O)c2ncn[nH]2)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1ncn[nH]1)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C18H18N8O/c1-24-15-6-3-2-5-13(15)21-17(24)14-9-12-10-25(7-4-8-26(12)23-14)18(27)16-19-11-20-22-16/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,19,20,22)
• InChIKey: ZNVSKZPQBQFAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-[5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1,3-benzodiazole
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-5-(1H-1,2,4-triazol-5-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 6.161451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0538528
• LogD (pH = 7.4): 0.03654613
• Log P: 1.1477714
• 摩尔折射率: 122.0952 cm^3
• 极化性: 38.49453 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.73
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 2