N-({5-[(3-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 605966
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C19H23N5O2/c1-26-14-19(25)21-11-17-9-18-13-23(6-3-7-24(18)22-17)12-16-5-2-4-15(8-16)10-20/h2,4-5,8-9H,3,6-7,11-14H2,1H3,(H,21,25)
• InChIKey: MLCLOBJTMZJBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-cyanophenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(3-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(3-cyanobenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 13.060837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3408347
• LogD (pH = 7.4): 0.26694596
• Log P: 0.58347327
• 摩尔折射率: 110.4606 cm^3
• 极化性: 37.750134 Å^3
• 极化表面积: 83.18 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: -0.64
• LOG S: -2.81
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 6