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

• ChemBase编号: 731286
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H33N5O3/c1-19(2,23-7-9-27-10-8-23)15-22-5-4-6-24-17(13-22)11-16(21-24)12-20-18(25)14-26-3/h11H,4-10,12-15H2,1-3H3,(H,20,25)
• InChIKey: ACFMMRGWCNWTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.244389
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.102031
• LogD (pH = 7.4): -1.1563426
• Log P: -0.4998003
• 摩尔折射率: 116.277 cm^3
• 极化性: 40.72329 Å^3
• 极化表面积: 71.86 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: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.44
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7