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

• ChemBase编号: 343280
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(CSc1cn(c2c1cccc2)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H23N5OS/c1-23-12-18(16-5-2-3-6-17(16)23)26-13-19(25)21-10-14-9-15-11-20-7-4-8-24(15)22-14/h2-3,5-6,9,12,20H,4,7-8,10-11,13H2,1H3,(H,21,25)
• InChIKey: LHDMTDYLHIRFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-indol-3-yl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-[(1-methylindol-3-yl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-[(1-methyl-1H-indol-3-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: 13.904458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7776948
• LogD (pH = 7.4): -0.1492007
• Log P: 1.1078737
• 摩尔折射率: 116.7669 cm^3
• 极化性: 41.56009 Å^3
• 极化表面积: 63.88 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: 3
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.57
• 极化表面积: 63.88 Å^2
• 可自由旋转的化学键: 5