2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 543046
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CSc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C18H22N6OS/c1-12-3-4-15-16(7-12)22-18(21-15)26-11-17(25)20-9-13-8-14-10-19-5-2-6-24(14)23-13/h3-4,7-8,19H,2,5-6,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: AYOKBNFPZXXLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.666994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6675702
• LogD (pH = 7.4): 0.011393934
• Log P: 1.2693652
• 摩尔折射率: 114.2087 cm^3
• 极化性: 40.68534 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5