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

• ChemBase编号: 418307
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1ccc(C#N)cc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C20H25N5O2/c21-13-16-2-4-17(5-3-16)14-24-9-1-10-25-19(15-24)12-18(23-25)6-7-20(27)22-8-11-26/h2-5,12,26H,1,6-11,14-15H2,(H,22,27)
• InChIKey: MCUPPRSOEXLBAK-UHFFFAOYSA-N

名称和登记号

名称

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

JChem

• Acid pKa: 15.203317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5787599
• LogD (pH = 7.4): 0.05933181
• Log P: 0.41437224
• 摩尔折射率: 115.1082 cm^3
• 极化性: 39.518646 Å^3
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.82
• 极化表面积: 94.18 Å^2
• 可自由旋转的化学键: 7