4-{[5-(5-ethyl-1,3,4-thiadiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-oxazepane

• ChemBase编号: 724333
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(sc(nn1)CC)N1Cc2n(nc(c2)CN2CCCOCC2)CCC1
• Canonical SMILES: CCc1nnc(s1)N1CCCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C17H26N6OS/c1-2-16-18-19-17(25-16)22-6-3-7-23-15(13-22)11-14(20-23)12-21-5-4-9-24-10-8-21/h11H,2-10,12-13H2,1H3
• InChIKey: BROOEBKERIXUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(5-ethyl-1,3,4-thiadiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[5-(5-ethyl-1,3,4-thiadiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,4-oxazepane
• 别名: 5-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,4-oxazepan-4-ylmethyl)-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): -0.020119354
• LogD (pH = 7.4): 1.1129323
• Log P: 1.1892834
• 摩尔折射率: 112.609 cm^3
• 极化性: 37.50799 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.32
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4