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

• ChemBase编号: 749635
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CSCc1cc(cc(c1)C)C
• Canonical SMILES: O=C(NCc1nn2c(c1)CNCCC2)CSCc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-6-15(2)8-16(7-14)12-25-13-19(24)21-10-17-9-18-11-20-4-3-5-23(18)22-17/h6-9,20H,3-5,10-13H2,1-2H3,(H,21,24)
• InChIKey: IQANTLKZKCIACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-{[(3,5-dimethylphenyl)methyl]sulfanyl}-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-[(3,5-dimethylbenzyl)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: 14.040463
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8304785
• LogD (pH = 7.4): 0.7980157
• Log P: 2.0550902
• 摩尔折射率: 115.6027 cm^3
• 极化性: 39.974537 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6