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

• ChemBase编号: 461380
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c2c(nccc2)ccc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H25N5O2/c1-28-15-21(27)23-12-17-11-18-14-25(9-4-10-26(18)24-17)13-16-5-2-7-20-19(16)6-3-8-22-20/h2-3,5-8,11H,4,9-10,12-15H2,1H3,(H,23,27)
• InChIKey: AARGVVVNQCXLJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[5-(quinolin-5-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[5-(quinolin-5-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[5-(quinolin-5-ylmethyl)-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: 13.273884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0437444
• LogD (pH = 7.4): 0.5675741
• Log P: 0.8850317
• 摩尔折射率: 118.6603 cm^3
• 极化性: 42.528137 Å^3
• 极化表面积: 72.28 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: -0.21
• LOG S: -3.1
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6