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

• ChemBase编号: 724679
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c12n(nc(c1)CNC(=O)CN1CCOCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CN1CCOCC1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H29N5O3/c25-18(14-22-7-9-27-10-8-22)20-12-16-11-17-13-23(5-2-6-24(17)21-16)19(26)15-3-1-4-15/h11,15H,1-10,12-14H2,(H,20,25)
• InChIKey: QKLNUCQQLMOPNK-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-(morpholin-4-yl)acetamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(morpholin-4-yl)acetamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.573633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9000619
• LogD (pH = 7.4): -0.7019308
• Log P: -0.69871724
• 摩尔折射率: 112.4479 cm^3
• 极化性: 39.087326 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.48
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5