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

• ChemBase编号: 779191
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c12n(nc(c1)CNC(=O)N1CCCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCCC1)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H29N5O2/c25-18(15-6-4-7-15)23-10-5-11-24-17(14-23)12-16(21-24)13-20-19(26)22-8-2-1-3-9-22/h12,15H,1-11,13-14H2,(H,20,26)
• InChIKey: LTKDLKDPDVCKRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5924288
• LogD (pH = 7.4): 0.59245706
• Log P: 0.5924575
• 摩尔折射率: 110.5565 cm^3
• 极化性: 37.988544 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.35
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3