1-{6-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 322158
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c12n(nc(c1)CN1CCSCC1)CCCN(c1ncc(C(=O)C)cc1)C2
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C19H25N5OS/c1-15(25)16-3-4-19(20-12-16)23-5-2-6-24-18(14-23)11-17(21-24)13-22-7-9-26-10-8-22/h3-4,11-12H,2,5-10,13-14H2,1H3
• InChIKey: UBHVEFYOMFRKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[2-(thiomorpholin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[2-(4-thiomorpholinylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.06947
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21947147
• LogD (pH = 7.4): 1.3100369
• Log P: 1.3605188
• 摩尔折射率: 118.7165 cm^3
• 极化性: 40.327293 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.61
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4