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

• ChemBase编号: 764611
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12n(nc(c1)CNC(=O)Cn1nccc1C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(Cn1nccc1C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c1-14-6-7-21-25(14)13-18(26)20-11-16-10-17-12-23(8-3-9-24(17)22-16)19(27)15-4-2-5-15/h6-7,10,15H,2-5,8-9,11-13H2,1H3,(H,20,26)
• InChIKey: YXFWKNDQBOPSBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.215037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07007057
• LogD (pH = 7.4): -0.06972408
• Log P: -0.06971907
• 摩尔折射率: 123.4964 cm^3
• 极化性: 38.391758 Å^3
• 极化表面积: 85.05 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: -0.25
• LOG S: -3.0
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5