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

• ChemBase编号: 831584
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c12n(nc(c1)CNC(=O)CN1CCCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H35N5O/c27-21(17-24-10-5-2-6-11-24)22-15-18-14-20-16-25(12-7-13-26(20)23-18)19-8-3-1-4-9-19/h14,19H,1-13,15-17H2,(H,22,27)
• InChIKey: HKVAPNPRPTUKLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.825828
• LogD (pH = 7.4): 0.57001287
• Log P: 1.7181606
• 摩尔折射率: 120.2582 cm^3
• 极化性: 42.272667 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 2.2
• LOG S: -3.8
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5