methyl 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 541497
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(nn2c(c1)CN(c1nc(C(=O)N3CCCCC3)cnc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H24N6O3/c1-28-19(27)15-10-14-13-24(8-5-9-25(14)22-15)17-12-20-11-16(21-17)18(26)23-6-3-2-4-7-23/h10-12H,2-9,13H2,1H3
• InChIKey: RNLQYVUFXQOHES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[6-(piperidine-1-carbonyl)pyrazin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.92470664
• LogD (pH = 7.4): 0.9247076
• Log P: 0.9247076
• 摩尔折射率: 115.0713 cm^3
• 极化性: 38.46945 Å^3
• 极化表面积: 93.45 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: 0
• Log P: 1.08
• LOG S: -2.93
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4