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

• ChemBase编号: 466118
• 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)C1CCC1)CCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C21H34N4O2/c1-21(2)12-16(7-10-27-21)14-24-8-4-9-25-19(15-24)11-18(23-25)13-22-20(26)17-5-3-6-17/h11,16-17H,3-10,12-15H2,1-2H3,(H,22,26)
• InChIKey: PEMYZXBNIYDAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,2-dimethyloxan-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.220669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0843889
• LogD (pH = 7.4): 0.6893767
• Log P: 1.5203289
• 摩尔折射率: 118.0237 cm^3
• 极化性: 41.44103 Å^3
• 极化表面积: 59.39 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: 1.05
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5