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

• ChemBase编号: 676508
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)O)CCCN(C2)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-20-9-7-16(8-10-20)21(27)22-14-17-13-19-15-24(11-4-12-25(19)23-17)18-5-2-1-3-6-18/h7-10,13,18,26H,1-6,11-12,14-15H2,(H,22,27)
• InChIKey: GIKHECSDWUYNCE-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)-4-hydroxybenzamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-hydroxybenzamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-hydroxybenzamide

理论计算性质

JChem

• Acid pKa: 8.639606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05326194
• LogD (pH = 7.4): 1.6864133
• Log P: 2.0323873
• 摩尔折射率: 117.3386 cm^3
• 极化性: 40.406006 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.55
• LOG S: -3.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4