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

• ChemBase编号: 769047
• 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)Cc1ccc(C#N)cc1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C19H23N5O2/c1-26-14-19(25)21-11-17-9-18-13-23(7-2-8-24(18)22-17)12-16-5-3-15(10-20)4-6-16/h3-6,9H,2,7-8,11-14H2,1H3,(H,21,25)
• InChIKey: USDIDXNEOINVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-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-[(4-cyanophenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(4-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: 13.072079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4033351
• LogD (pH = 7.4): 0.23208997
• Log P: 0.58347327
• 摩尔折射率: 110.4606 cm^3
• 极化性: 37.75008 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