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

• ChemBase编号: 686406
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1N(C)CCCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cc2n(n1)CCCN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-9-3-2-8-18(23)19(26)21-13-16-12-17-14-24(10-5-11-25(17)22-16)20(27)15-6-4-7-15/h12,15,18H,2-11,13-14H2,1H3,(H,21,26)
• InChIKey: XFGACMHNVCSTNC-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)-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpiperidine-2-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.588017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4032191
• LogD (pH = 7.4): 0.231575
• Log P: 0.58210564
• 摩尔折射率: 115.2607 cm^3
• 极化性: 40.207275 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.1
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4