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

• ChemBase编号: 628303
• 分子式: C19H28N8O
• 平均质量: 384.47862
• 单一同位素质量: 384.23860756
• SMILES: c12n(nc(c1)CN1CCC(c3nnn[nH]3)CC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCC(CC1)c1nnn[nH]1)C1CCC1
• InChI: InChI=1S/C19H28N8O/c28-19(15-3-1-4-15)26-7-2-8-27-17(13-26)11-16(22-27)12-25-9-5-14(6-10-25)18-20-23-24-21-18/h11,14-15H,1-10,12-13H2,(H,20,21,23,24)
• InChIKey: CIORYUPAOZHBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.7569027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.645082
• LogD (pH = 7.4): -1.4312662
• Log P: -1.5882585
• 摩尔折射率: 119.0674 cm^3
• 极化性: 39.922543 Å^3
• 极化表面积: 95.83 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: -0.52
• LOG S: -2.87
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4