N-{[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 503144
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CCC(C)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CCC(C)(C)C
• InChI: InChI=1S/C19H32N4O/c1-19(2,3)8-11-22-9-5-10-23-17(14-22)12-16(21-23)13-20-18(24)15-6-4-7-15/h12,15H,4-11,13-14H2,1-3H3,(H,20,24)
• InChIKey: YTAYXBAKXXZZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,3-dimethylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[5-(3,3-dimethylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-{[5-(3,3-dimethylbutyl)-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: 14.076726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48448244
• LogD (pH = 7.4): 1.2798921
• Log P: 2.3123555
• 摩尔折射率: 108.5705 cm^3
• 极化性: 37.790993 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.23
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6