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

• ChemBase编号: 497591
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c2ccn(c2ccc1)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C21H27N5O2/c1-24-10-7-19-16(5-3-6-20(19)24)13-25-8-4-9-26-18(14-25)11-17(23-26)12-22-21(27)15-28-2/h3,5-7,10-11H,4,8-9,12-15H2,1-2H3,(H,22,27)
• InChIKey: IEIBTHNMTZPYPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(1-methyl-1H-indol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-({5-[(1-methylindol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• 别名: 2-methoxy-N-({5-[(1-methyl-1H-indol-4-yl)methyl]-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: 13.270243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.89036405
• LogD (pH = 7.4): 0.72467464
• Log P: 1.0498152
• 摩尔折射率: 120.7222 cm^3
• 极化性: 42.876232 Å^3
• 极化表面积: 64.32 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.5
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6