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

• ChemBase编号: 694050
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c12n(nc(c1)CNC(=O)C1(OCCCC1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1(C)CCCCO1)NCc1cc2n(n1)CCCN(C2)C1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-21(10-5-6-13-27-21)20(26)22-15-17-14-19-16-24(11-7-12-25(19)23-17)18-8-3-2-4-9-18/h14,18H,2-13,15-16H2,1H3,(H,22,26)
• InChIKey: RJZKDTXMBDRXBW-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-methyloxane-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyloxane-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.259764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2895692
• LogD (pH = 7.4): 1.4836652
• Log P: 2.2972627
• 摩尔折射率: 117.7412 cm^3
• 极化性: 41.441025 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.55
• LOG S: -3.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4