4-({5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine

• ChemBase编号: 455980
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c12n(nc(c1)CN1CCOCC1)CCCN(C2)CCCn1nnnc1C
• Canonical SMILES: Cc1nnnn1CCCN1CCCn2c(C1)cc(n2)CN1CCOCC1
• InChI: InChI=1S/C17H28N8O/c1-15-18-20-21-24(15)6-2-4-22-5-3-7-25-17(14-22)12-16(19-25)13-23-8-10-26-11-9-23/h12H,2-11,13-14H2,1H3
• InChIKey: CMLDJCUJTNYRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)morpholine
• 别名: 5-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-(4-morpholinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.3781364
• LogD (pH = 7.4): -1.433245
• Log P: -0.68048203
• 摩尔折射率: 124.2447 cm^3
• 极化性: 37.809155 Å^3
• 极化表面积: 77.13 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: 7
• 质子供体: 0
• Log P: -1.47
• LOG S: -0.88
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6