3-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide

• ChemBase编号: 829428
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CCN1CCCCC1
• Canonical SMILES: O=C(NCc1cc2n(n1)CCCNC2)CCN1CCCCC1
• InChI: InChI=1S/C16H27N5O/c22-16(5-10-20-7-2-1-3-8-20)18-12-14-11-15-13-17-6-4-9-21(15)19-14/h11,17H,1-10,12-13H2,(H,18,22)
• InChIKey: YJBMWJGNWOWGRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• IUPAC传统名: 3-(piperidin-1-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}propanamide
• 别名: 3-piperidin-1-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.54725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.461589
• LogD (pH = 7.4): -3.4591322
• Log P: -0.22714509
• 摩尔折射率: 98.6487 cm^3
• 极化性: 33.79479 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.43
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5