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

• ChemBase编号: 832328
• 分子式: C14H22N8OS
• 平均质量: 350.44248
• 单一同位素质量: 350.16372836
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCSc1nnnn1C
• InChI: InChI=1S/C14H22N8OS/c1-21-14(17-19-20-21)24-8-6-16-13(23)4-3-11-9-12-10-15-5-2-7-22(12)18-11/h9,15H,2-8,10H2,1H3,(H,16,23)
• InChIKey: NMODAHYXALWGQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.126945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5210106
• LogD (pH = 7.4): -1.8995847
• Log P: -0.6251745
• 摩尔折射率: 117.188 cm^3
• 极化性: 35.197136 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.12
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7