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

• ChemBase编号: 569951
• 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)Cc1nc2c(cc1)cccc2
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-28-15-21(27)22-12-18-11-19-14-25(9-4-10-26(19)24-18)13-17-8-7-16-5-2-3-6-20(16)23-17/h2-3,5-8,11H,4,9-10,12-15H2,1H3,(H,22,27)
• InChIKey: OXLWTBVFEKQAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[5-(quinolin-2-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-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[5-(quinolin-2-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: 13.074674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5080154
• LogD (pH = 7.4): 0.8311555
• Log P: 0.9665036
• 摩尔折射率: 118.1381 cm^3
• 极化性: 42.52856 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