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

• ChemBase编号: 769397
• 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)c1cn(nc1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-24-12-15(10-21-24)18(26)20-11-16-9-17-13-23(7-4-8-25(17)22-16)19(27)14-5-3-6-14/h9-10,12,14H,2-8,11,13H2,1H3,(H,20,26)
• InChIKey: AQHHCFLGCXCYHK-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)-1-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-ethylpyrazole-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2670855
• LogD (pH = 7.4): 0.26712605
• Log P: 0.26712716
• 摩尔折射率: 124.2669 cm^3
• 极化性: 38.186058 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
• Acid pKa: 13.223969

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.39
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5