4-[5-(1,2,3-thiadiazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 582953
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c1(nn2c(c1)CN(Cc1nnsc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1csnn1)N1CCOCC1
• InChI: InChI=1S/C15H20N6O2S/c22-15(20-4-6-23-7-5-20)14-8-13-10-19(2-1-3-21(13)17-14)9-12-11-24-18-16-12/h8,11H,1-7,9-10H2
• InChIKey: ZBNSQORIRZXUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1,2,3-thiadiazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC传统名: 4-[5-(1,2,3-thiadiazol-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• 别名: 2-(morpholin-4-ylcarbonyl)-5-(1,2,3-thiadiazol-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): -0.036691837
• LogD (pH = 7.4): 0.0103298295
• Log P: 0.010963488
• 摩尔折射率: 102.2407 cm^3
• 极化性: 33.86931 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.09
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3