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

• ChemBase编号: 644967
• 分子式: C15H22N8OS
• 平均质量: 362.45318
• 单一同位素质量: 362.16372836
• SMILES: c12n(nc(c1)CN1CCSCC1)CCCN(C(=O)Cn1nnnc1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCSCC1)Cn1cnnn1
• InChI: InChI=1S/C15H22N8OS/c24-15(11-22-12-16-18-19-22)21-2-1-3-23-14(10-21)8-13(17-23)9-20-4-6-25-7-5-20/h8,12H,1-7,9-11H2
• InChIKey: RKKLKKOTXKPRHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3,4-tetrazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3,4-tetrazol-1-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 5-(1H-tetrazol-1-ylacetyl)-2-(4-thiomorpholinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2005646
• LogD (pH = 7.4): -1.2327404
• Log P: -1.184099
• 摩尔折射率: 120.9053 cm^3
• 极化性: 36.45234 Å^3
• 极化表面积: 84.97 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: 6
• 质子供体: 0
• Log P: -1.0
• LOG S: -2.3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 4