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

• ChemBase编号: 692552
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC1CNCCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC1CCCNC1
• InChI: InChI=1S/C17H29N5O2/c1-24-13-17(23)19-10-15-8-16-12-21(6-3-7-22(16)20-15)11-14-4-2-5-18-9-14/h8,14,18H,2-7,9-13H2,1H3,(H,19,23)
• InChIKey: HFBHQBODTQZHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2404017
• LogD (pH = 7.4): -3.7390075
• Log P: -0.8511804
• 摩尔折射率: 105.002 cm^3
• 极化性: 36.33795 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.06
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6