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

• ChemBase编号: 633832
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: c12n(nc(c1)CNC(=O)CC(N1CCOCC1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CC(N1CCOCC1)C)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H33N5O3/c1-16(24-8-10-29-11-9-24)12-20(27)22-14-18-13-19-15-25(6-3-7-26(19)23-18)21(28)17-4-2-5-17/h13,16-17H,2-12,14-15H2,1H3,(H,22,27)
• InChIKey: ZVTKLLNBTXLFOR-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)-3-(morpholin-4-yl)butanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(morpholin-4-yl)butanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-morpholin-4-ylbutanamide

理论计算性质

JChem

• Acid pKa: 14.24761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9987725
• LogD (pH = 7.4): -0.37770328
• Log P: -0.04512949
• 摩尔折射率: 121.5661 cm^3
• 极化性: 42.756958 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.78
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6