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

• ChemBase编号: 388755
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2n(nc(c2)CN2CC(O)CCC2)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nn2c(c1)CN(CCC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H26N8O/c29-19-8-4-9-25(15-19)13-16-12-18-14-26(10-5-11-27(18)22-16)20-21-23-24-28(20)17-6-2-1-3-7-17/h1-3,6-7,12,19,29H,4-5,8-11,13-15H2
• InChIKey: RRECMHKFYYGGBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.88576
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.040457156
• LogD (pH = 7.4): 1.4128637
• Log P: 1.5620643
• 摩尔折射率: 124.7087 cm^3
• 极化性: 42.21782 Å^3
• 极化表面积: 88.13 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: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.4
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 4