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

• ChemBase编号: 417539
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-4-5-18(17(2)12-16)14-24-9-3-10-25-20(15-24)13-19(23-25)6-7-21(27)22-8-11-26/h4-5,12-13,26H,3,6-11,14-15H2,1-2H3,(H,22,27)
• InChIKey: DDRCGCOZLKGCGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 70.39 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.221431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4448193
• LogD (pH = 7.4): 1.2082257
• Log P: 1.5851188
• 摩尔折射率: 119.469 cm^3
• 极化性: 41.21196 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7