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

• ChemBase编号: 676603
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCCN(C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CN(CCCC(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H31N5O2/c1-22(2)9-4-8-18(25)20-13-16-12-17-14-23(10-5-11-24(17)21-16)19(26)15-6-3-7-15/h12,15H,3-11,13-14H2,1-2H3,(H,20,25)
• InChIKey: SZPCZERRWPATSJ-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)-4-(dimethylamino)butanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(dimethylamino)butanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-(dimethylamino)butanamide

理论计算性质

JChem

• Acid pKa: 15.423091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3678033
• LogD (pH = 7.4): -2.1822612
• Log P: 0.045457143
• 摩尔折射率: 112.8278 cm^3
• 极化性: 39.092342 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.7
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7