4,4-difluoro-1-{[5-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine

• ChemBase编号: 686194
• 分子式: C16H20F2N6OS
• 平均质量: 382.4314064
• 单一同位素质量: 382.13873673
• SMILES: c12n(nc(c1)CN1CCC(CC1)(F)F)CCCN(C(=O)c1nsnc1)C2
• Canonical SMILES: O=C(c1nsnc1)N1CCCn2c(C1)cc(n2)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C16H20F2N6OS/c17-16(18)2-6-22(7-3-16)10-12-8-13-11-23(4-1-5-24(13)20-12)15(25)14-9-19-26-21-14/h8-9H,1-7,10-11H2
• InChIKey: BLAMHMJLHPLWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[5-(1,2,5-thiadiazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperidine
• 别名: 2-[(4,4-difluoro-1-piperidinyl)methyl]-5-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.060284283
• LogD (pH = 7.4): 1.0423294
• Log P: 1.092902
• 摩尔折射率: 105.247 cm^3
• 极化性: 34.653522 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3