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

• ChemBase编号: 638666
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1cn(nc1)CC
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H28N6O2/c1-2-23-13-15(11-20-23)12-22-7-3-8-24-17(14-22)10-16(21-24)4-5-18(26)19-6-9-25/h10-11,13,25H,2-9,12,14H2,1H3,(H,19,26)
• InChIKey: DPRHEUZFASGMPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-ethyl-1H-pyrazol-4-yl)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-[(1-ethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-(2-hydroxyethyl)propanamide
• 别名: 3-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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: 15.172772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5569406
• LogD (pH = 7.4): -0.96060807
• Log P: -0.657056
• 摩尔折射率: 123.0386 cm^3
• 极化性: 38.117897 Å^3
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.69
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 8